diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index 58e1029b7..5b8803be7 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -17,32 +17,21 @@ on: jobs: build: - runs-on: ubuntu-latest + runs-on: [ubuntu-latest, macos-latest, windows-latest] steps: - uses: actions/checkout@v3 - uses: actions/setup-python@v4 with: - python-version: '3.7' + python-version: '3.9' repo-token: ${{secrets.GITHUB_TOKEN}} - - - name: Check out dependencies - run : | - git clone https://github.com/Dialpuri/privateer_dependencies.git - - - name: Source Environment - run: source ccp4.envsetup-sh - - - name: Load python environment - run : pip install -r requirements.txt - - - name: Setup cmake - uses: jwlawson/actions-setup-cmake@v1.13 - name: Build run : | - pwd - export CLIBD=privateer_dependencies/lib/data - - python setup_test.py install - \ No newline at end of file + pip install . + + - name: Python Tests + run : | + export LD_LIBRARY_PATH=privateer_dependencies/lib + export CLIBD_MON=privateer_dependencies/lib/data/monomers/ + pytest tests/test_glycosylation_interaction.py -m fast diff --git a/.pytest.ini b/.pytest.ini new file mode 100644 index 000000000..d4e5e133e --- /dev/null +++ b/.pytest.ini @@ -0,0 +1,4 @@ +[pytest] +markers = + slow: marks tests as slow (deselect with '-m "not slow"') + fast: marks test as fast \ No newline at end of file diff --git a/CMakeLists.txt b/CMakeLists.txt index 49e09fe19..6f1300278 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,12 +1,16 @@ -## Project settings -# -cmake_minimum_required(VERSION 3.12) -project(privateer VERSION 0.5 LANGUAGES C CXX) +# New Build System CMake File - Jordan Dialpuri - 05/09/24 -SET(PRIVATEER_CC_FLAGS "-g -O2 -w") -SET(PRIVATEER_CXX_FLAGS "-g -O2 -w") +cmake_minimum_required(VERSION 3.15) +project( + privateer + VERSION 0.5 + LANGUAGES C CXX) + +set(PRIVATEER_CC_FLAGS "-O2 -w") +set(PRIVATEER_CXX_FLAGS "-O2 -w -I${CMAKE_INSTALL_PREFIX}/include") set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${PRIVATEER_CC_FLAGS}") -set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${PRIVATEER_CXX_FLAGS}") +set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${PRIVATEER_CXX_FLAGS} ") +set(CMAKE_POSITION_INDEPENDENT_CODE ON) option(BUILD_SHARED_LIBS "Build as a shared library" ON) set(CMAKE_CXX_STANDARD 11) @@ -15,179 +19,273 @@ set(THREADS_PREFER_PTHREAD_FLAG ON) set(PRIVATEER_SOURCE_DIR ${CMAKE_SOURCE_DIR}/src/privateer) set(PRIVATEERDATA ${CMAKE_SOURCE_DIR}/data) - set(CLIBDENV $ENV{CLIBD}) -## Find Privateer's dependencies that have been compiled locally. -if (MODE STREQUAL "TESTING") - set (MMDB2DEP ${CMAKE_SOURCE_DIR}/privateer_dependencies/lib/libmmdb2.so) - set (CCP4CDEP ${CMAKE_SOURCE_DIR}/privateer_dependencies/lib/libccp4srs.so) - set (CCP4SRSDEP ${CMAKE_SOURCE_DIR}/privateer_dependencies/lib/libccp4c.so) - set (CLIPPERCOREDEP ${CMAKE_SOURCE_DIR}/privateer_dependencies/lib/libclipper-core.so) - set (CLIPPERMMDBDEP ${CMAKE_SOURCE_DIR}/privateer_dependencies/lib/libclipper-mmdb.so) - set (CLIPPERMINIMOLDEP ${CMAKE_SOURCE_DIR}/privateer_dependencies/lib/libclipper-minimol.so) - set (CLIPPERCONTRIBDEP ${CMAKE_SOURCE_DIR}/privateer_dependencies/lib/libclipper-contrib.so) - set (CLIPPERCCP4DEP ${CMAKE_SOURCE_DIR}/privateer_dependencies/lib/libclipper-ccp4.so) - set (CLIPPERCIFDEP ${CMAKE_SOURCE_DIR}/privateer_dependencies/lib/libclipper-cif.so) -else() - find_library(MMDB2DEP NAMES mmdb2 - HINTS ${CMAKE_SOURCE_DIR}/dependencies/lib) - find_library(CCP4CDEP NAMES ccp4c - HINTS ${CMAKE_SOURCE_DIR}/dependencies/lib) - find_library(CCP4SRSDEP NAMES ccp4srs - HINTS ${CMAKE_SOURCE_DIR}/dependencies/lib) - find_library(CLIPPERCOREDEP NAMES clipper-core - HINTS ${CMAKE_SOURCE_DIR}/dependencies/lib) - find_library(CLIPPERMMDBDEP NAMES clipper-mmdb - HINTS ${CMAKE_SOURCE_DIR}/dependencies/lib) - find_library(CLIPPERMINIMOLDEP NAMES clipper-minimol - HINTS ${CMAKE_SOURCE_DIR}/dependencies/lib) - find_library(CLIPPERCONTRIBDEP NAMES clipper-contrib - HINTS ${CMAKE_SOURCE_DIR}/dependencies/lib) - find_library(CLIPPERCCP4DEP NAMES clipper-ccp4 - HINTS ${CMAKE_SOURCE_DIR}/dependencies/lib) - find_library(CLIPPERCIFDEP NAMES clipper-cif - HINTS ${CMAKE_SOURCE_DIR}/dependencies/lib) -endif() - -if (MODE STREQUAL "TESTING") - add_subdirectory(${CMAKE_SOURCE_DIR}/privateer_dependencies/pybind11) -else() - add_subdirectory(${CMAKE_SOURCE_DIR}/dependencies/pybind11) -endif() +set(PYBIND11_FINDPYTHON ON) +find_package(pybind11 CONFIG REQUIRED) + +set(WRK_DIR "${CMAKE_CURRENT_SOURCE_DIR}") + +include(FetchContent) +# Download Clipper +FetchContent_Declare( + clipper-dependencies + URL http://www.ysbl.york.ac.uk/jsd523/clipper-2.1.20201109.tar.gz) + +# Download MMDB +FetchContent_Declare(mmdb2-dependencies + URL http://www.ysbl.york.ac.uk/jsd523/mmdb2-2.0.22.tar.gz) + +# Download FFTW +FetchContent_Declare(fftw-dependencies + URL http://www.fftw.org/fftw-2.1.5.tar.gz) + +# Download CCP4 +FetchContent_Declare(ccp4-dependencies + URL http://www.ysbl.york.ac.uk/jsd523/libccp4-8.0.0.tar.gz) + +# Download Gemmi +FetchContent_Declare(gemmi-dependencies + URL http://www.ysbl.york.ac.uk/jsd523/gemmi-0.6.5.tar.gz) + +FetchContent_MakeAvailable( + clipper-dependencies mmdb2-dependencies fftw-dependencies ccp4-dependencies + gemmi-dependencies) + +add_subdirectory(${WRK_DIR}/clipper/minimol) +add_subdirectory(${WRK_DIR}/clipper/core) +add_subdirectory(${WRK_DIR}/clipper/contrib) +add_subdirectory(${WRK_DIR}/clipper/cns) +add_subdirectory(${WRK_DIR}/clipper/mmdb) +add_subdirectory(${WRK_DIR}/clipper/cif) +add_subdirectory(${WRK_DIR}/clipper/phs) +add_subdirectory(${WRK_DIR}/clipper/ccp4) +add_subdirectory(${WRK_DIR}/fftw) +add_subdirectory(${WRK_DIR}/rfftw) +add_subdirectory(${WRK_DIR}/ccp4) +add_subdirectory(${WRK_DIR}/mmdb2) +add_subdirectory(${WRK_DIR}/gemmi) +# add_subdirectory(${WRK_DIR}/dependencies/pybind11) + +set(PRIVATEER_SOURCE ${PRIVATEER_SOURCE_DIR}/cpp/privateer.cpp) + +# include_directories( ${CMAKE_CURRENT_SOURCE_DIR} ${WRK_DIR}/checkout/mmdb2 +# ${WRK_DIR}/checkout/clipper ${WRK_DIR}/checkout/libccp4/ccp4 +# ${WRK_DIR}/checkout/gemmi/include ${WRK_DIR}/checkout/ssm/ssm +# ${WRK_DIR}/checkout/zlib ${WRK_DIR}/checkout/pybind11/include +# ${PRIVATEER_SOURCE_DIR}/cpp ${PRIVATEER_SOURCE_DIR}/cpp/pybind11 +# ${Python_INCLUDE_DIRS} ${pybind11_INCLUDE_DIRS} ) + +include_directories( + ${CMAKE_CURRENT_SOURCE_DIR} + ${clipper-dependencies_SOURCE_DIR} + ${gemmi-dependencies_SOURCE_DIR}/include + ${mmdb2-dependencies_SOURCE_DIR} + ${ccp4-dependencies_SOURCE_DIR} + ${PRIVATEER_SOURCE_DIR}/cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11) + +link_directories( + ${CMAKE_BINARY_DIR}/mmdb2 + ${CMAKE_BINARY_DIR}/clipper + ${CMAKE_BINARY_DIR}/ccp4 + ${WRK_DIR}/src + ${CMAKE_BINARY_DIR} + ${PRIVATEER_SOURCE_DIR}/cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11 + ${Python_LIBRARY_DIRS}) + +# link_directories( ${WRK_DIR}/mmdb2 ${WRK_DIR}/clipper ${WRK_DIR}/ccp4 +# ${WRK_DIR}/gemmi ${WRK_DIR}/src ${CMAKE_BINARY_DIR} +# ${PRIVATEER_SOURCE_DIR}/cpp ${PRIVATEER_SOURCE_DIR}/cpp/pybind11 +# ${Python_LIBRARY_DIRS} ) + +# add_custom_target(copy_resources ALL COMMAND ${CMAKE_COMMAND} -E +# copy_directory ${CMAKE_SOURCE_DIR}/data ${CLIBDENV}/privateer_data COMMENT +# "Copying Privateer Data files to ${CLIBDENV}/privateer_data") + find_package(Threads REQUIRED) -#Find Privateer's main.cpp file +# file(COPY ${PRIVATEERDATA}/glycomics/privateer_glycomics_database.json +# DESTINATION ${CLIBDENV}) + +# file(COPY ${PRIVATEERDATA}/linkage_torsions/privateer_torsion_database.json +# DESTINATION ${CLIBDENV}) + +add_library( + privateer_lib STATIC + ${PRIVATEER_SOURCE_DIR}/cpp/third-party/gemmi_compilation_unit.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-error.h + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-json.h + ${PRIVATEER_SOURCE_DIR}/cpp/clipper-glyco.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-db.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-blobs.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-composition.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-dbquery.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-cryo_em.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-xray.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-modelling.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-interactions.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-lib.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pybind11.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-ccp4mg.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-restraints.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pyanalysis.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pymodelling.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/clipper-glyco_data.cpp) + +target_link_directories( + privateer_lib + PUBLIC + ${CMAKE_BINARY_DIR}/clipper/mmdb + ${CMAKE_BINARY_DIR}/clipper/cif + ${CMAKE_BINARY_DIR}/clipper/ccp4 + ${CMAKE_BINARY_DIR}/clipper/minimol + ${CMAKE_BINARY_DIR}/clipper/core + ${CMAKE_BINARY_DIR}/clipper/contrib + ${CMAKE_BINARY_DIR}/fftw + ${CMAKE_BINARY_DIR}/rfftw + ${CMAKE_BINARY_DIR}/ccp4 + ${CMAKE_BINARY_DIR}/mmdb2 + ${CMAKE_BINARY_DIR}/gemmi) + +target_link_libraries( + privateer_lib + PUBLIC clipper-contrib + clipper-mmdb + clipper-cif + clipper-ccp4 + clipper-minimol + clipper-core + rfftw + fftw + ccp4 + mmdb2 + gemmi_cpp + Threads::Threads + pybind11::module) + +add_executable(privateer_exec ${PRIVATEER_SOURCE_DIR}/cpp/privateer.cpp) + +set_target_properties(privateer_exec PROPERTIES OUTPUT_NAME privateer) + +pybind11_add_module( + privateer_core + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pybind11.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-ccp4mg.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-restraints.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pyanalysis.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pymodelling.cpp) + +pybind11_add_module( + privateer_modelling + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pybind11.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-ccp4mg.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-restraints.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pyanalysis.cpp + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pymodelling.cpp) + +target_link_directories( + privateer_exec + PUBLIC + ${CMAKE_BINARY_DIR}/clipper/mmdb + ${CMAKE_BINARY_DIR}/clipper/cif + ${CMAKE_BINARY_DIR}/clipper/ccp4 + ${CMAKE_BINARY_DIR}/clipper/minimol + ${CMAKE_BINARY_DIR}/clipper/core + ${CMAKE_BINARY_DIR}/clipper/contrib + ${CMAKE_BINARY_DIR}/fftw + ${CMAKE_BINARY_DIR}/rfftw + ${CMAKE_BINARY_DIR}/ccp4 + ${CMAKE_BINARY_DIR}/mmdb2 + ${CMAKE_BINARY_DIR}/gemmi + ${Python_LIBRARY_DIRS}) + +target_link_libraries( + privateer_exec + privateer_lib + clipper-contrib + clipper-mmdb + clipper-cif + clipper-ccp4 + clipper-minimol + clipper-core + rfftw + fftw + ccp4 + mmdb2 + gemmi_cpp + Threads::Threads + pybind11::module + ${Python_LIBRARIES}) + +target_link_libraries( + privateer_core + PRIVATE privateer_lib + clipper-contrib + clipper-mmdb + clipper-cif + clipper-ccp4 + clipper-minimol + clipper-core + rfftw + fftw + ccp4 + mmdb2 + gemmi_cpp + Threads::Threads + ${Python_LIBRARIES} + pybind11::module) + +target_link_libraries( + privateer_modelling + PRIVATE privateer_lib + clipper-contrib + clipper-mmdb + clipper-cif + clipper-ccp4 + clipper-minimol + clipper-core + clipper-minimol + rfftw + fftw + ccp4 + mmdb2 + gemmi_cpp + Threads::Threads + ${Python_LIBRARIES} + pybind11::module) + +set(privateer_HEADERS + ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-restraints.h + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-xray.h + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-blobs.h + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-dbquery.h + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-error.h + ${PRIVATEER_SOURCE_DIR}/cpp/clipper-glyco_data.h + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-composition.h + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-lib.h + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-json.h + ${PRIVATEER_SOURCE_DIR}/cpp/clipper-glyco.h + # ${PRIVATEER_SOURCE_DIR}/cpp/privateer-parallelism.h + ${PRIVATEER_SOURCE_DIR}/cpp/privateer-cryo_em.h) + +# set_target_properties(privateer_core PROPERTIES LINK_FLAGS "-undefined +# dynamic_lookup") set_target_properties(privateer_modelling PROPERTIES +# LINK_FLAGS "-undefined dynamic_lookup") + +# set_target_properties(privateer_exec PROPERTIES PUBLIC_HEADER +# "${privateer_HEADERS}") set(PRIVATEER_SOURCE ${PRIVATEER_SOURCE_DIR}/cpp/privateer.cpp) -#Location of include files to be linked -if (MODE STREQUAL "TESTING") - include_directories(${CMAKE_SOURCE_DIR}/privateer_dependencies/include - ${CMAKE_SOURCE_DIR}/privateer_dependencies/gemmi/include - ${PYBIND11_INCLUDE_DIR} - ${PYTHON_INCLUDE_DIRS} - ${PRIVATEER_SOURCE_DIR}/cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11) -else() - include_directories(${CMAKE_SOURCE_DIR}/dependencies/include - ${CMAKE_SOURCE_DIR}/dependencies/gemmi/include - ${PYBIND11_INCLUDE_DIR} - ${PYTHON_INCLUDE_DIRS} - ${PRIVATEER_SOURCE_DIR}/cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11) -endif() - -file(COPY ${PRIVATEERDATA}/glycomics/privateer_glycomics_database.json - DESTINATION ${CLIBDENV}) - -file(COPY ${PRIVATEERDATA}/linkage_torsions/privateer_torsion_database.json - DESTINATION ${CLIBDENV}) - -file(COPY ${PRIVATEERDATA}/linkage_torsions/privateer_torsions_z_score_database.json - DESTINATION ${CLIBDENV}) - -# Copy directories -add_custom_target(copy_resources ALL - COMMAND ${CMAKE_COMMAND} -E copy_directory - ${CMAKE_SOURCE_DIR}/data - ${CLIBDENV}/privateer_data - COMMENT "Copying Privateer Data files to ${CLIBDENV}/privateer_data") - -add_library(privateer_lib - ${PRIVATEER_SOURCE_DIR}/cpp/third-party/gemmi_compilation_unit.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/privateer-error.h - ${PRIVATEER_SOURCE_DIR}/cpp/privateer-json.h - ${PRIVATEER_SOURCE_DIR}/cpp/clipper-glyco.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/privateer-db.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/clipper-glyco_data.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/privateer-blobs.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/privateer-composition.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/privateer-dbquery.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/privateer-cryo_em.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/privateer-xray.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/privateer-modelling.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/privateer-interactions.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/privateer-lib.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pybind11.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-ccp4mg.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-restraints.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pyanalysis.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pymodelling.cpp) - -target_link_libraries ( privateer_lib - ${MMDB2DEP} - ${CCP4CDEP} - ${CCP4SRSDEP} - ${CLIPPERCOREDEP} - ${CLIPPERMMDBDEP} - ${CLIPPERMINIMOLDEP} - ${CLIPPERCONTRIBDEP} - ${CLIPPERCCP4DEP} - ${CLIPPERCIFDEP} - ${PYTHON_LIBRARY} - Threads::Threads) - -set_target_properties ( privateer_lib PROPERTIES OUTPUT_NAME privateer ) - -add_executable(privateer_exec - ${PRIVATEER_SOURCE}) - -target_link_libraries ( privateer_exec - privateer_lib - ${MMDB2DEP} - ${CCP4CDEP} - ${CCP4SRSDEP} - ${CLIPPERCOREDEP} - ${CLIPPERMMDBDEP} - ${CLIPPERMINIMOLDEP} - ${CLIPPERCONTRIBDEP} - ${CLIPPERCCP4DEP} - ${CLIPPERCIFDEP} - ${PYTHON_LIBRARY} - Threads::Threads) - -set_target_properties ( privateer_exec PROPERTIES OUTPUT_NAME privateer ) - -pybind11_add_module(privateer_core ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pybind11.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-ccp4mg.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-restraints.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pyanalysis.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pymodelling.cpp) - -pybind11_add_module(privateer_modelling ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pybind11.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-ccp4mg.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-restraints.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pyanalysis.cpp - ${PRIVATEER_SOURCE_DIR}/cpp/pybind11/privateer-pymodelling.cpp) - -target_link_libraries ( privateer_core PRIVATE - privateer_lib - ${MMDB2DEP} - ${CCP4CDEP} - ${CCP4SRSDEP} - ${CLIPPERCOREDEP} - ${CLIPPERMMDBDEP} - ${CLIPPERMINIMOLDEP} - ${CLIPPERCONTRIBDEP} - ${CLIPPERCCP4DEP} - ${CLIPPERCIFDEP} - ${PYTHON_LIBRARY}) - -target_link_libraries ( privateer_modelling PRIVATE - privateer_lib - ${MMDB2DEP} - ${CCP4CDEP} - ${CCP4SRSDEP} - ${CLIPPERCOREDEP} - ${CLIPPERMMDBDEP} - ${CLIPPERMINIMOLDEP} - ${CLIPPERCONTRIBDEP} - ${CLIPPERCCP4DEP} - ${CLIPPERCIFDEP} - ${PYTHON_LIBRARY}) - - -install ( TARGETS privateer_lib LIBRARY DESTINATION ${PROJECT_SOURCE_DIR}) -install ( TARGETS privateer_exec DESTINATION ${PROJECT_SOURCE_DIR}) -install ( TARGETS privateer_core DESTINATION ${PROJECT_SOURCE_DIR} ) -install ( TARGETS privateer_modelling DESTINATION ${PROJECT_SOURCE_DIR} ) \ No newline at end of file +find_package(Python3 REQUIRED COMPONENTS Interpreter) +execute_process( + COMMAND ${Python3_EXECUTABLE} -c "import sysconfig; print(sysconfig.get_path('scripts'))" + OUTPUT_VARIABLE PYTHON_BIN_DIR + OUTPUT_STRIP_TRAILING_WHITESPACE +) + +install(TARGETS privateer_lib LIBRARY DESTINATION privateer) +install(TARGETS privateer_exec DESTINATION ${PYTHON_BIN_DIR}) +install(TARGETS privateer_core LIBRARY DESTINATION privateer) +install(TARGETS privateer_modelling LIBRARY DESTINATION privateer) diff --git a/DependencyInstaller.sh b/DependencyInstaller.sh deleted file mode 100644 index a54ae36fc..000000000 --- a/DependencyInstaller.sh +++ /dev/null @@ -1,250 +0,0 @@ -cmake --version || "CMake is not found!. Please install CMake and try again" || exit 3 -cmake --version || "nproc is not found!. Please install nproc and try again " || exit 3 - -OS_NAME="$(uname)" -CPU_NAME="$(uname -m)" - -if [[ "${OS_NAME}" == 'Darwin' ]]; then - echo "MacOS detected" - which -s brew - if [[ $? != 0 ]] ; then - # Install Homebrew - echo "Homebrew is required on MacOS but could not detected - please install it and try again" - exit 3 - else - echo "Homebrew found!" - fi - - HOMEBREW_PREFIX="$(brew info gcc | grep Cellar | awk '{print $1}')" - - if [[ "${CPU_NAME}" == 'arm64' ]]; then # identical to intel for now, but we might want to add other things here - echo "Configuring compilers for Apple Silicon CPU" - GCC_VERSION="$(brew info gcc | grep Cellar | awk -F"/gcc/" '{print $2}' | awk -F"." '{print $1}')" - GCC=$HOMEBREW_PREFIX/bin/gcc-$GCC_VERSION - GPLUSPLUS=$HOMEBREW_PREFIX/bin/g++-$GCC_VERSION - GFORTRAN=$HOMEBREW_PREFIX/bin/gfortran - Threads="$(nproc --all)" - else - echo "Configuring compilers for Intel CPU" - GCC_VERSION="$(brew info gcc | grep Cellar | awk -F"/gcc/" '{print $2}' | awk -F"." '{print $1}')" - GCC=$HOMEBREW_PREFIX/bin/gcc-$GCC_VERSION - GPLUSPLUS=$HOMEBREW_PREFIX/bin/g++-$GCC_VERSION - GFORTRAN=$HOMEBREW_PREFIX/bin/gfortran - Threads="$(nproc --all)" - fi -else # assuming GNU/Linux - echo "Configuring compilers for GNU/Linux" - GCC="$(which gcc)" - GPLUSPLUS="$(which g++)" - GFORTRAN="$(which gfortran)" - Threads="$(nproc --all)" -fi - -export CC=$GCC -export CXX=$GPLUSPLUS -export FC=$GFORTRAN - -$CC --version || echo "gcc not found. Please install gcc then re-run this script " || exit 3 -$CXX --version || echo "g++ not found. Please install g++ then re-run this script " || exit 3 -$FC --version || echo "gfortran not found. Please install gfortran then re-run this script " || exit 3 - -mainDir=$PWD -dependencyDir=$mainDir/dependencies - -export LD_LIBRARY_PATH=$mainDir/dependencies/lib:$LD_LIBRARY_PATH -export LDFLAGS="-L$mainDir/dependencies/lib -L$mainDir/dependencies/lib64" -export CPPFLAGS="-I$mainDir/dependencies/include" - - -cd $dependencyDir -# Clipper requires fftw2 for now - -if [[ ! -f include/fftw.h ]]; then -# cd $dependencyDir - - if [[ ! -d fftw ]]; then - mkdir fftw - cd fftw - wget ftp://ftp.fftw.org/pub/fftw/fftw-2.1.5.tar.gz - tar -zxvf fftw-2.1.5.tar.gz - else - cd fftw - fi - - cd fftw-2.1.5 - curl https://git.savannah.gnu.org/cgit/config.git/plain/config.guess --output config.guess - curl https://git.savannah.gnu.org/cgit/config.git/plain/config.sub --output config.sub - CC=$GCC CXX=$GPLUSPLUS ./configure CXXFLAGS='-g -O2 -w -std=c++11' CCFLAGS='-g -O2 -w' --prefix=$dependencyDir --enable-single --enable-float --enable-shared F77=gfortran - make - make install -fi - -cd $dependencyDir -if [[ ! -f include/fftw.h ]]; then -echo "fftw2 installation FAILED. Cannot continue without fftw2." -exit 3 -fi - -if [[ ! -d include/mmdb2 ]]; then -cd $dependencyDir -if [[ -d mmdb2 ]]; then -rm -rf mmdb2 -fi -mkdir mmdb2 -cd mmdb2 -wget https://www2.mrc-lmb.cam.ac.uk/personal/pemsley/coot/dependencies/mmdb2-2.0.19.tar.gz -tar -zxvf mmdb2-2.0.19.tar.gz -cd mmdb2-2.0.19 -CC=$GCC CXX=$GPLUSPLUS ./configure CXXFLAGS='-g -O2 -w -std=c++11' CFLAGS='-g -O2 -w' --prefix=$dependencyDir --disable-Werror --enable-silent-rules --enable-shared --disable-static -make -make install -fi -cd $dependencyDir -if [[ ! -d include/mmdb2 ]]; then -echo "mmdb2 installation ... falied. We can not continue the rest of the installation steps." -exit 3 -fi - -if [[ ! -d include/ccp4 ]]; then -cd $dependencyDir -if [[ -d libccp4 ]]; then -rm -rf libccp4 -fi -mkdir libccp4 -cd libccp4 -bzr checkout http://fg.oisin.rc-harwell.ac.uk/anonscm/bzr/libccp4/trunk -cd trunk -CC=$GCC CXX=$GPLUSPLUS ./configure CXXFLAGS='-g -O2 -w -std=c++11' CCFLAGS='-g -O2 -w' \--prefix=$dependencyDir --disable-Werror --enable-silent-rules --enable-shared --disable-static -make -make install -fi -cd $dependencyDir -if [[ ! -d include/ccp4 ]]; then -echo "CCP4 (libccp4) installation ... falied. We can not continue the rest of the installation steps." -exit 3 -fi - - - -if [[ -d share ]]; then - cd $dependencyDir/share -else - mkdir share - cd $dependencyDir/share -fi -if [[ -d ccp4srs ]]; then - rm -rf ccp4srs -fi -mkdir ccp4srs -cd ccp4srs -tar -zxvf $dependencyDir/ccp4srs-data-20180406.tar.gz -cd $dependencyDir - -if [[ ! -d include/ccp4srs ]]; then -cd $dependencyDir -if [[ -d ccp4srs ]]; then -rm -rf ccp4srs -fi -mkdir ccp4srs -cd ccp4srs -bzr checkout http://fg.oisin.rc-harwell.ac.uk/anonscm/bzr/ccp4srs/trunk -cd trunk - CC=$GCC CXX=$GPLUSPLUS ./configure CXXFLAGS='-g -O2 -w -std=c++11' CCFLAGS='-g -O2 -w' --prefix=$dependencyDir --disable-Werror --enable-silent-rules --enable-shared --disable-static -make -make install -fi -cd $dependencyDir -if [[ ! -d include/ccp4srs ]]; then -echo "ccp4srs installation ... falied. We can not continue the rest of the installation steps." -exit 3 -fi - -if [[ ! -d lib/data ]]; then -cd $dependencyDir/lib -if [[ -d data ]]; then -rm -rf data -fi -mkdir data -cp $dependencyDir/syminfo.lib $dependencyDir/symop.lib $dependencyDir/symop_old.lib data/ -cd data -mkdir monomers -bzr checkout http://fg.oisin.rc-harwell.ac.uk/anonscm/bzr/monomers/trunk/ -cd trunk -mv * $dependencyDir/lib/data/monomers -fi -cd $dependencyDir/lib/data -rm -rf trunk -cd $dependencyDir - -if [[ ! -d include/clipper ]]; then -cd $dependencyDir -if [[ -d clipper ]]; then -rm -rf clipper -fi -mkdir clipper -cd clipper -bzr checkout http://fg.oisin.rc-harwell.ac.uk/anonscm/bzr/clipper/trunk/ -cd trunk -patch -p0 < $dependencyDir/localfftw2_clipper.patch - CC=$GCC CXX=$GPLUSPLUS ./configure CXXFLAGS='-g -O2 -w -std=c++11' \ - CCFLAGS='-g -O2 -w' \ - --enable-mmdb=$dependencyDir \ - --enable-mmdb \ - --enable-minimol \ - --enable-cif \ - --enable-ccp4=$dependencyDir \ - --enable-ccp4 \ - --prefix=$dependencyDir \ - --disable-Werror \ - --enable-shared \ - --enable-cns \ - --with-fftw2-prefix=$dependencyDir -make -make install -fi -cd $dependencyDir -if [[ ! -d include/clipper ]]; then -echo "clipper installation ... falied. We can not continue the rest of the installation steps." -exit 3 -fi - -if [[ -f include/fftw.h ]]; then -echo "fftw is installed. Remove include/fftw.h and fftw folder if you want to re-install" -fi -if [[ -d include/ccp4srs ]]; then -echo "ccp4srs is installed. Remove include/ccp4srs and ccp4srs folder if you want to re-install" -fi -if [[ -d include/mmdb2 ]]; then -echo "mmdb2 is installed. Remove include/mmdb2 and mmdb2 folder if you want to re-install" -fi -if [[ -d include/mmdb ]]; then -echo "mmdb is installed. Remove include/mmdb and mmdb folder if you want to re-install" -fi -if [[ -d include/clipper ]]; then -echo "clipper is installed. Remove include/clipper and clipper folder if you want to re-install" -fi - - -if [[ "$OSTYPE" == "linux-gnu" ]]; then -echo "GCC used in compiling: (Please note that using different GCC versions might cause segmentation fault error or a compiler error)" -if [[ -f lib/libfftw.so ]]; then -echo "fftw " -readelf -p .comment lib/libfftw.so | grep "GCC" | sort --unique -fi -if [[ -f lib/libccp4c.so ]]; then -echo "libccp4c " -readelf -p .comment lib/libccp4c.so | grep "GCC" | sort --unique -fi -if [[ -f lib/libmmdb.so ]]; then -echo "mmdb " -readelf -p .comment lib/libmmdb.so | grep "GCC" | sort --unique -fi -if [[ -f lib/libmmdb2.so ]]; then -echo "mmdb2 " -readelf -p .comment lib/libmmdb2.so | grep "GCC" | sort --unique -fi -if [[ -f lib/libclipper-core.so ]]; then -echo "clipper " -readelf -p .comment lib/libclipper-core.so | grep "GCC" | sort --unique -fi -fi diff --git a/ccp4/CMakeLists.txt b/ccp4/CMakeLists.txt new file mode 100644 index 000000000..acc4221ce --- /dev/null +++ b/ccp4/CMakeLists.txt @@ -0,0 +1,86 @@ +# project(ccp4) + +# add_library(ccp4 STATIC +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_array.c +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_general.c +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_parser.c +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_program.c +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_unitcell.c +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_accessor.c +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_close.c +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_data.c +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_header.c +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_labels.c +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_open.c +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_skew.c +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_stats.c +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_symop.c +# ${WRK_DIR}/checkout/libccp4/ccp4/cmtzlib.c +# ${WRK_DIR}/checkout/libccp4/ccp4/csymlib.c +# ${WRK_DIR}/checkout/libccp4/ccp4/cvecmat.c +# ${WRK_DIR}/checkout/libccp4/ccp4/library_err.c +# ${WRK_DIR}/checkout/libccp4/ccp4/library_file.c +# ${WRK_DIR}/checkout/libccp4/ccp4/library_utils.c +# ${WRK_DIR}/checkout/libccp4/ccp4/pack_c.c +# ) + +# set(ccp4c_HEADERS +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_file_err.h +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_program.h +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_unitcell.h +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_errno.h +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_stats.h +# ${WRK_DIR}/checkout/libccp4/ccp4/csymlib.h +# ${WRK_DIR}/checkout/libccp4/ccp4/library_file.h +# ${WRK_DIR}/checkout/libccp4/ccp4/w32mvs.h +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_fortran.h +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_spg.h +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_utils.h +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_header.h +# ${WRK_DIR}/checkout/libccp4/ccp4/cmaplib.h +# ${WRK_DIR}/checkout/libccp4/ccp4/cvecmat.h +# ${WRK_DIR}/checkout/libccp4/ccp4/mtzdata.h +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_array.h +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_general.h +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_vars.h +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_labels.h +# ${WRK_DIR}/checkout/libccp4/ccp4/cmaplib_f.h +# ${WRK_DIR}/checkout/libccp4/ccp4/overview.h +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_errno.h +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_parser.h +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_types.h +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_data.h +# ${WRK_DIR}/checkout/libccp4/ccp4/cmap_skew.h +# ${WRK_DIR}/checkout/libccp4/ccp4/cmtzlib.h +# ${WRK_DIR}/checkout/libccp4/ccp4/pack_c.h +# ${WRK_DIR}/checkout/libccp4/ccp4/ccp4_sysdep.h +# ) + +# set_target_properties(ccp4 PROPERTIES PUBLIC_HEADER "${ccp4c_HEADERS}") + +# install(TARGETS ccp4 +# LIBRARY DESTINATION lib +# PUBLIC_HEADER DESTINATION include/ccp4 +# ) + + +cmake_minimum_required(VERSION 3.15) +project(ccp4) +option(BUILD_SHARED_LIBS "Build shared library" ON) +option(INSTALL_DEV_FILES "Install headers, cmake configs" ON) +file(GLOB ccp4_src "${ccp4-dependencies_SOURCE_DIR}/ccp4/*.c") +#message(STATUS ${mmdb_src}) +file(GLOB ccp4_headers "${ccp4-dependencies_SOURCE_DIR}/ccp4/*.h") +list(REMOVE_ITEM ccp4_src "${ccp4-dependencies_SOURCE_DIR}/ccp4/vmslibrary.c") +add_library(ccp4 STATIC ${ccp4_src} ${ccp4_headers}) +#set(ccp4c_HEADERS ${ccp4_headers}) + +set_target_properties(ccp4 PROPERTIES PUBLIC_HEADER "${ccp4c_HEADERS}") +if (INSTALL_DEV_FILES) + install(TARGETS ccp4 + LIBRARY DESTINATION lib + PUBLIC_HEADER DESTINATION include/ccp4 + #LIBRARY DESTINATION ${CMAKE_INSTALL_PREFIX}/lib + #PUBLIC_HEADER DESTINATION ${CMAKE_INSTALL_PREFIX}/include/ccp4 + ) +endif() \ No newline at end of file diff --git a/clipper/ccp4/CMakeFiles/clipper-ccp4.dir/link.txt b/clipper/ccp4/CMakeFiles/clipper-ccp4.dir/link.txt new file mode 100644 index 000000000..40f2797a5 --- /dev/null +++ b/clipper/ccp4/CMakeFiles/clipper-ccp4.dir/link.txt @@ -0,0 +1,2 @@ +/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ar qc libclipper-ccp4.a "CMakeFiles/clipper-ccp4.dir/__/__/checkout/clipper/clipper/ccp4/ccp4_map_io.cpp.o" "CMakeFiles/clipper-ccp4.dir/__/__/checkout/clipper/clipper/ccp4/ccp4_mtz_io.cpp.o" "CMakeFiles/clipper-ccp4.dir/__/__/checkout/clipper/clipper/ccp4/ccp4_mtz_types.cpp.o" "CMakeFiles/clipper-ccp4.dir/__/__/checkout/clipper/clipper/ccp4/ccp4_utils.cpp.o" +/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ranlib libclipper-ccp4.a diff --git a/clipper/ccp4/CMakeLists.txt b/clipper/ccp4/CMakeLists.txt new file mode 100644 index 000000000..2291e1a16 --- /dev/null +++ b/clipper/ccp4/CMakeLists.txt @@ -0,0 +1,14 @@ +project(clipper-ccp4) + +add_library(clipper-ccp4 STATIC +${clipper-dependencies_SOURCE_DIR}/clipper/ccp4/ccp4_map_io.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/ccp4/ccp4_mtz_io.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/ccp4/ccp4_mtz_types.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/ccp4/ccp4_utils.cpp +) + +target_include_directories(clipper-ccp4 PRIVATE + ${ccp4-dependencies_SOURCE_DIR} + ${clipper-dependencies_SOURCE_DIR}/clipper + ${fftw-dependencies_SOURCE_DIR} +) \ No newline at end of file diff --git a/clipper/cif/CMakeFiles/clipper-cif.dir/link.txt b/clipper/cif/CMakeFiles/clipper-cif.dir/link.txt new file mode 100644 index 000000000..a5e23003c --- /dev/null +++ b/clipper/cif/CMakeFiles/clipper-cif.dir/link.txt @@ -0,0 +1,2 @@ +/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ar qc libclipper-cif.a "CMakeFiles/clipper-cif.dir/__/__/checkout/clipper/clipper/cif/cif_data_io.cpp.o" +/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ranlib libclipper-cif.a diff --git a/clipper/cif/CMakeLists.txt b/clipper/cif/CMakeLists.txt new file mode 100644 index 000000000..3e50ea291 --- /dev/null +++ b/clipper/cif/CMakeLists.txt @@ -0,0 +1,27 @@ +project(clipper-cif) + +add_library(clipper-cif STATIC +${clipper-dependencies_SOURCE_DIR}/clipper/cif/cif_data_io.cpp +) + +target_include_directories(clipper-cif PRIVATE + ${mmdb2-dependencies_SOURCE_DIR} + ${clipper-dependencies_SOURCE_DIR}/clipper + ${fftw-dependencies_SOURCE_DIR} +) +#target_include_directories(clipper-cif PRIVATE ${WRK_DIR}/checkout/mmdb2/ +# ${WRK_DIR}/checkout/clipper +# ${WRK_DIR}/checkout/fftw-2.1.5/fftw +# ${WRK_DIR}/checkout/fftw-2.1.5/fftw) + +set(clipper-cif_HEADERS +${clipper-dependencies_SOURCE_DIR}/clipper/cif/cif_data_io.h +) + +target_compile_options(clipper-cif PUBLIC "-DFFTW_ENABLE_FLOAT") +set_target_properties(clipper-cif PROPERTIES PUBLIC_HEADER "${clipper-cif_HEADERS}") + +install(TARGETS clipper-cif +LIBRARY DESTINATION lib +PUBLIC_HEADER DESTINATION include/clipper/cif +) diff --git a/clipper/cns/CMakeFiles/clipper-cns.dir/link.txt b/clipper/cns/CMakeFiles/clipper-cns.dir/link.txt new file mode 100644 index 000000000..302288908 --- /dev/null +++ b/clipper/cns/CMakeFiles/clipper-cns.dir/link.txt @@ -0,0 +1,2 @@ +/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ar qc libclipper-cns.a "CMakeFiles/clipper-cns.dir/__/__/checkout/clipper/clipper/cns/cns_hkl_io.cpp.o" "CMakeFiles/clipper-cns.dir/__/__/checkout/clipper/clipper/cns/cns_map_io.cpp.o" +/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ranlib libclipper-cns.a diff --git a/clipper/cns/CMakeLists.txt b/clipper/cns/CMakeLists.txt new file mode 100644 index 000000000..12a66af29 --- /dev/null +++ b/clipper/cns/CMakeLists.txt @@ -0,0 +1,26 @@ +project(clipper-cns) + +add_library(clipper-cns STATIC +${clipper-dependencies_SOURCE_DIR}/clipper/cns/cns_hkl_io.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/cns/cns_map_io.cpp +) + +#target_include_directories(clipper-cns PRIVATE ../.. ${WRK_DIR}/checkout/clipper ${WRK_DIR}/fftw ${WRK_DIR}/rfftw) +target_include_directories(clipper-cns PRIVATE + ${clipper-dependencies_SOURCE_DIR}/clipper + ${fftw-dependencies_SOURCE_DIR} +) + +set(clipper-cns_HEADERS +${clipper-dependencies_SOURCE_DIR}/clipper/cns/cns_map_io.h +${clipper-dependencies_SOURCE_DIR}/clipper/cns/cns_hkl_io.h +${clipper-dependencies_SOURCE_DIR}/clipper/clipper-cns.h +) + +target_compile_options(clipper-cns PUBLIC "-DFFTW_ENABLE_FLOAT") +set_target_properties(clipper-cns PROPERTIES PUBLIC_HEADER "${clipper-cns_HEADERS}") + +install(TARGETS clipper-cns +LIBRARY DESTINATION lib +PUBLIC_HEADER DESTINATION include/clipper/cns +) diff --git a/clipper/contrib/CMakeFiles/clipper-contrib.dir/link.txt b/clipper/contrib/CMakeFiles/clipper-contrib.dir/link.txt new file mode 100644 index 000000000..bbb587888 --- /dev/null +++ b/clipper/contrib/CMakeFiles/clipper-contrib.dir/link.txt @@ -0,0 +1,2 @@ +/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ar qc libclipper-contrib.a "CMakeFiles/clipper-contrib.dir/__/__/checkout/clipper/clipper/contrib/convolution_search.cpp.o" 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+/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ranlib libclipper-contrib.a diff --git a/clipper/contrib/CMakeLists.txt b/clipper/contrib/CMakeLists.txt new file mode 100644 index 000000000..02731534f --- /dev/null +++ b/clipper/contrib/CMakeLists.txt @@ -0,0 +1,47 @@ +project(clipper-contrib) + +add_library(clipper-contrib STATIC +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/convolution_search.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/edcalc.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/fffear.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/function_object_bases.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/mapfilter.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/originmatch.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/sfcalc.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/sfcalc_obs.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/sfscale.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/sfweight.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/skeleton.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/test_contrib.cpp +) + +#target_include_directories(clipper-contrib PRIVATE ../.. ${WRK_DIR}/checkout/clipper ${WRK_DIR}/fftw ${WRK_DIR}/rfftw) + +target_include_directories(clipper-contrib PRIVATE + ${clipper-dependencies_SOURCE_DIR}/clipper + ${fftw-dependencies_SOURCE_DIR} +) + +set(clipper-contrib_HEADERS +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/originmatch.h +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/fffear.h +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/function_object_bases.h +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/test_contrib.h +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/sfscale.h +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/skeleton.h +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/sfcalc_obs.h +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/edcalc.h +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/sfweight.h +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/convolution_search.h +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/mapfilter.h +${clipper-dependencies_SOURCE_DIR}/clipper/contrib/sfcalc.h +${clipper-dependencies_SOURCE_DIR}/clipper/clipper-contrib.h +) + +target_compile_options(clipper-contrib PUBLIC "-DFFTW_ENABLE_FLOAT") +set_target_properties(clipper-contrib PROPERTIES PUBLIC_HEADER "${clipper-contrib_HEADERS}") + +install(TARGETS clipper-contrib +LIBRARY DESTINATION lib +PUBLIC_HEADER DESTINATION include/clipper/contrib +) diff --git a/clipper/core/CMakeFiles/clipper-core.dir/link.txt b/clipper/core/CMakeFiles/clipper-core.dir/link.txt new file mode 100644 index 000000000..953988820 --- /dev/null +++ b/clipper/core/CMakeFiles/clipper-core.dir/link.txt @@ -0,0 +1,2 @@ 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+${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_instance.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_memory.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_message.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_stats.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_test.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_thread.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_types.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_util.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/container.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/container_hkl.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/container_map.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/container_types.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/coords.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/derivs.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/fftmap.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/fftmap_sparse.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/hkl_compute.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/hkl_data.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/hkl_datatypes.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/hkl_info.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/hkl_lookup.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/hkl_operators.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/map_interp.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/map_utils.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/nxmap.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/nxmap_operator.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/ramachandran.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/resol_basisfn.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/resol_fn.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/resol_targetfn.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/rotation.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/spacegroup.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/spacegroup_data.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/symop.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/test_core.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/test_data.cpp +${clipper-dependencies_SOURCE_DIR}/clipper/core/xmap.cpp +) + +target_include_directories(clipper-core PRIVATE + ${fftw-dependencies_SOURCE_DIR}/fftw + ${fftw-dependencies_SOURCE_DIR}/rfftw) +target_compile_options(clipper-core PUBLIC "-DFFTW_ENABLE_FLOAT") + +set(clipper-core_HEADERS +${clipper-dependencies_SOURCE_DIR}/clipper/core/container_hkl.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/fftmap.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/hkl_compute.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/test_data.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_test.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/coords.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_sysdep.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/nxmap_operator.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/derivs.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/spacegroup_data.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_precision.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/container_map.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/container_types.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/hkl_lookup.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/container.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_message.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/cell.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/resol_basisfn.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/hkl_data.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/test_core.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/rotation.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/hkl_operators.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/fftmap_sparse.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_types.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_memory.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/symop.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/resol_targetfn.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_stats.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_thread.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/spacegroup.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_instance.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/ramachandran.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/hkl_info.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/hkl_datatypes.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/xmap.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/nxmap.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/map_interp.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/map_utils.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/resol_fn.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/atomsf.h +${clipper-dependencies_SOURCE_DIR}/clipper/core/clipper_util.h +) + +target_compile_options(clipper-core PUBLIC "-DFFTW_ENABLE_FLOAT") +set_target_properties(clipper-core PROPERTIES PUBLIC_HEADER "${clipper-core_HEADERS}") +if(MSVC) + add_compile_definitions(CLIPPER_DLL_EXPORT) +endif() + +install(TARGETS clipper-core +LIBRARY DESTINATION lib +PUBLIC_HEADER DESTINATION include/clipper/core +) + +set(clipper-headers_HEADERS +${clipper-dependencies_SOURCE_DIR}//clipper/clipper-cctbx.h +${clipper-dependencies_SOURCE_DIR}//clipper/cctbx/clipper_cctbx.h +${clipper-dependencies_SOURCE_DIR}//clipper/clipper-mmdb.h +${clipper-dependencies_SOURCE_DIR}//clipper/clipper-cif.h +${clipper-dependencies_SOURCE_DIR}//clipper/clipper-mmdbold.h +${clipper-dependencies_SOURCE_DIR}//clipper/clipper-ccp4.h +${clipper-dependencies_SOURCE_DIR}//clipper/minimal-clipper-hkl.h +${clipper-dependencies_SOURCE_DIR}//clipper/clipper-phs.h +${clipper-dependencies_SOURCE_DIR}//clipper/minimal-clipper-map.h +${clipper-dependencies_SOURCE_DIR}//clipper/clipper-minimol.h +${clipper-dependencies_SOURCE_DIR}//clipper/clipper.h +${clipper-dependencies_SOURCE_DIR}//clipper/clipper-cns.h +${clipper-dependencies_SOURCE_DIR}//clipper/clipper-contrib.h +${clipper-dependencies_SOURCE_DIR}//clipper/cif/cif_data_io.h +${clipper-dependencies_SOURCE_DIR}//clipper/phs/phs_io.h +) + +install(FILES +${clipper-headers_HEADERS} +DESTINATION include/clipper +) diff --git a/clipper/gemmi/CMakeLists.txt b/clipper/gemmi/CMakeLists.txt new file mode 100644 index 000000000..1205f86ad --- /dev/null +++ b/clipper/gemmi/CMakeLists.txt @@ -0,0 +1,21 @@ +project(clipper-gemmi) + +add_library(clipper-gemmi STATIC +${WRK_DIR}/checkout/clipper/clipper/gemmi/clipper_gemmi.cpp) + +target_include_directories(clipper-gemmi PRIVATE + ${WRK_DIR}/checkout/clipper/clipper + ${WRK_DIR}/checkout/clipper/ + ${WRK_DIR}/checkout/gemmi/include) + +set(clipper-gemmi_HEADERS +${WRK_DIR}/checkout/clipper/clipper/gemmi/clipper_gemmi.h +) + +target_compile_options(clipper-gemmi PUBLIC "-DFFTW_ENABLE_FLOAT") +set_target_properties(clipper-gemmi PROPERTIES PUBLIC_HEADER "${clipper-gemmi_HEADERS}") + +install(TARGETS clipper-gemmi +LIBRARY DESTINATION lib +PUBLIC_HEADER DESTINATION include/clipper/gemmi +) diff --git a/clipper/minimol/CMakeFiles/clipper-minimol.dir/link.txt b/clipper/minimol/CMakeFiles/clipper-minimol.dir/link.txt new file mode 100644 index 000000000..c8161e4f8 --- /dev/null +++ b/clipper/minimol/CMakeFiles/clipper-minimol.dir/link.txt @@ -0,0 +1,2 @@ +/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ar qc libclipper-minimol.a "CMakeFiles/clipper-minimol.dir/__/__/checkout/clipper/clipper/minimol/container_minimol.cpp.o" "CMakeFiles/clipper-minimol.dir/__/__/checkout/clipper/clipper/minimol/minimol.cpp.o" "CMakeFiles/clipper-minimol.dir/__/__/checkout/clipper/clipper/minimol/minimol_data.cpp.o" "CMakeFiles/clipper-minimol.dir/__/__/checkout/clipper/clipper/minimol/minimol_io_gemmi.cpp.o" "CMakeFiles/clipper-minimol.dir/__/__/checkout/clipper/clipper/minimol/minimol_io_mmdb.cpp.o" "CMakeFiles/clipper-minimol.dir/__/__/checkout/clipper/clipper/minimol/minimol_io_seq.cpp.o" "CMakeFiles/clipper-minimol.dir/__/__/checkout/clipper/clipper/minimol/minimol_seq.cpp.o" "CMakeFiles/clipper-minimol.dir/__/__/checkout/clipper/clipper/minimol/minimol_utils.cpp.o" +/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ranlib libclipper-minimol.a diff --git a/clipper/minimol/CMakeLists.txt b/clipper/minimol/CMakeLists.txt new file mode 100644 index 000000000..80ef52aa0 --- /dev/null +++ b/clipper/minimol/CMakeLists.txt @@ -0,0 +1,39 @@ +project(clipper-minimol) + +add_library(clipper-minimol STATIC + ${clipper-dependencies_SOURCE_DIR}/clipper/minimol/container_minimol.cpp + ${clipper-dependencies_SOURCE_DIR}/clipper/minimol/minimol.cpp + ${clipper-dependencies_SOURCE_DIR}/clipper/minimol/minimol_data.cpp + ${clipper-dependencies_SOURCE_DIR}/clipper/minimol/minimol_io.cpp + ${clipper-dependencies_SOURCE_DIR}/clipper/minimol/minimol_seq.cpp + ${clipper-dependencies_SOURCE_DIR}/clipper/minimol/minimol_utils.cpp +) + +#target_include_directories(clipper-minimol PRIVATE ../../checkout/mmdb2/ ../../checkout/clipper ../../checkout/fftw-2.1.5/fftw ../../checkout/fftw-2.1.5/rfftw) + +target_include_directories(clipper-minimol PRIVATE + ${mmdb2-dependencies_SOURCE_DIR} + ${clipper-dependencies_SOURCE_DIR}/clipper + ${fftw-dependencies_SOURCE_DIR} +) + +set(clipper-minimol_HEADERS + ${clipper-dependencies_SOURCE_DIR}/clipper/minimol/minimol_data.h + ${clipper-dependencies_SOURCE_DIR}/clipper/minimol/minimol.h + ${clipper-dependencies_SOURCE_DIR}/clipper/minimol/container_minimol.h + ${clipper-dependencies_SOURCE_DIR}/clipper/minimol/minimol_io.h + ${clipper-dependencies_SOURCE_DIR}/clipper/minimol/minimol_seq.h + ${clipper-dependencies_SOURCE_DIR}/clipper/minimol/minimol_utils.h + ${clipper-dependencies_SOURCE_DIR}/clipper/clipper-minimol.h +) + +target_compile_options(clipper-minimol PUBLIC "-DFFTW_ENABLE_FLOAT") +set_target_properties(clipper-minimol PROPERTIES PUBLIC_HEADER "${clipper-minimol_HEADERS}") +if(MSVC) + add_compile_definitions(CLIPPER_MINIMOL_DLL_EXPORT) +endif() + +install(TARGETS clipper-minimol + LIBRARY DESTINATION lib + PUBLIC_HEADER DESTINATION include/clipper/minimol +) \ No newline at end of file diff --git a/clipper/mmdb/CMakeFiles/clipper-mmdb.dir/link.txt b/clipper/mmdb/CMakeFiles/clipper-mmdb.dir/link.txt new file mode 100644 index 000000000..a03275579 --- /dev/null +++ b/clipper/mmdb/CMakeFiles/clipper-mmdb.dir/link.txt @@ -0,0 +1,2 @@ +/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ar qc libclipper-mmdb.a "CMakeFiles/clipper-mmdb.dir/__/__/checkout/clipper/clipper/mmdb/clipper_mmdb.cpp.o" +/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ranlib libclipper-mmdb.a diff --git a/clipper/mmdb/CMakeLists.txt b/clipper/mmdb/CMakeLists.txt new file mode 100644 index 000000000..68463d0e7 --- /dev/null +++ b/clipper/mmdb/CMakeLists.txt @@ -0,0 +1,24 @@ +project(clipper-mmdb) + +add_library(clipper-mmdb STATIC +${clipper-dependencies_SOURCE_DIR}/clipper/mmdb/clipper_mmdb.cpp +) + +#target_include_directories(clipper-mmdb PRIVATE ${WRK_DIR}/checkout/mmdb2/ ${WRK_DIR}/checkout/clipper ${WRK_DIR}/fftw ${WRK_DIR}/rfftw) + +target_include_directories(clipper-mmdb PRIVATE + ${mmdb2-dependencies_SOURCE_DIR} + ${clipper-dependencies_SOURCE_DIR}/clipper + ${fftw-dependencies_SOURCE_DIR} +) +set(clipper-mmdb_HEADERS + ${clipper-dependencies_SOURCE_DIR}/clipper/mmdb/clipper_mmdb.h +) + +target_compile_options(clipper-mmdb PUBLIC "-DFFTW_ENABLE_FLOAT") +set_target_properties(clipper-mmdb PROPERTIES PUBLIC_HEADER "${clipper-mmdb_HEADERS}") + +install(TARGETS clipper-mmdb +LIBRARY DESTINATION lib +PUBLIC_HEADER DESTINATION include/clipper/mmdb +) diff --git a/clipper/phs/CMakeFiles/clipper-phs.dir/link.txt b/clipper/phs/CMakeFiles/clipper-phs.dir/link.txt new file mode 100644 index 000000000..610e2a82a --- /dev/null +++ b/clipper/phs/CMakeFiles/clipper-phs.dir/link.txt @@ -0,0 +1,2 @@ +/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ar qc libclipper-phs.a "CMakeFiles/clipper-phs.dir/__/__/checkout/clipper/clipper/phs/phs_io.cpp.o" +/Applications/Xcode.app/Contents/Developer/Toolchains/XcodeDefault.xctoolchain/usr/bin/ranlib libclipper-phs.a diff --git a/clipper/phs/CMakeLists.txt b/clipper/phs/CMakeLists.txt new file mode 100644 index 000000000..163e9e5d0 --- /dev/null +++ b/clipper/phs/CMakeLists.txt @@ -0,0 +1,19 @@ +project(clipper-phs) + +add_library(clipper-phs STATIC +${clipper-dependencies_SOURCE_DIR}/clipper/phs/phs_io.cpp +) + +target_include_directories(clipper-phs PRIVATE ../.. ${WRK_DIR}/checkout/clipper ${WRK_DIR}/fftw ${WRK_DIR}/rfftw) + +set(clipper-phs_HEADERS + ${clipper-dependencies_SOURCE_DIR}/clipper/phs/phs_io.h +) + +target_compile_options(clipper-phs PUBLIC "-DFFTW_ENABLE_FLOAT") +set_target_properties(clipper-phs PROPERTIES PUBLIC_HEADER "${clipper-phs_HEADERS}") + +install(TARGETS clipper-phs +LIBRARY DESTINATION lib +PUBLIC_HEADER DESTINATION include/clipper/phs +) diff --git a/dependencies/ccp4srs-data-20180406.tar.gz b/dependencies/ccp4srs-data-20180406.tar.gz deleted file mode 100644 index 8e6441144..000000000 Binary files a/dependencies/ccp4srs-data-20180406.tar.gz and /dev/null differ diff --git a/dependencies/gemmi b/dependencies/gemmi deleted file mode 160000 index 336b2a3c8..000000000 --- a/dependencies/gemmi +++ /dev/null @@ -1 +0,0 @@ -Subproject commit 336b2a3c8c66c4674372fa104af0b03a9867b1c1 diff --git a/dependencies/localfftw2_clipper.patch b/dependencies/localfftw2_clipper.patch deleted file mode 100644 index 310652aef..000000000 --- a/dependencies/localfftw2_clipper.patch +++ /dev/null @@ -1,162 +0,0 @@ ---- configure 2020-04-24 19:07:11.000000000 +0100 -+++ configure 2020-04-24 19:58:08.000000000 +0100 -@@ -640,6 +640,7 @@ - PTHREAD_LIBS - PTHREAD_CC - ax_pthread_config -+FFTW2_CPPFLAGS - FFTW2_LIBS - FLIBS - ac_ct_F77 -@@ -809,6 +810,7 @@ - enable_ccp4 - enable_cctbx - enable_fortran -+with_fftw2_prefix - ' - ac_precious_vars='build_alias - host_alias -@@ -1478,6 +1480,7 @@ - --with-gnu-ld assume the C compiler uses GNU ld [default=no] - --with-sysroot=DIR Search for dependent libraries within DIR - (or the compiler's sysroot if not specified). -+ --with-fftw2-prefix=PFX Prefix where fftw2 has been installed - - Some influential environment variables: - CC C compiler command -@@ -11271,10 +11274,14 @@ - # before this can be enabled. - hardcode_into_libs=yes - -+ # Add ABI-specific directories to the system library path. -+ sys_lib_dlsearch_path_spec="/lib64 /usr/lib64 /lib /usr/lib" -+ - # Append ld.so.conf contents to the search path - if test -f /etc/ld.so.conf; then - lt_ld_extra=`awk '/^include / { system(sprintf("cd /etc; cat %s 2>/dev/null", \$2)); skip = 1; } { if (!skip) print \$0; skip = 0; }' < /etc/ld.so.conf | $SED -e 's/#.*//;/^[ ]*hwcap[ ]/d;s/[:, ]/ /g;s/=[^=]*$//;s/=[^= ]* / /g;s/"//g;/^$/d' | tr '\n' ' '` -- sys_lib_dlsearch_path_spec="/lib /usr/lib $lt_ld_extra" -+ sys_lib_dlsearch_path_spec="$sys_lib_dlsearch_path_spec $lt_ld_extra" -+ - fi - - # We used to test for /lib/ld.so.1 and disable shared libraries on -@@ -15102,10 +15109,14 @@ - # before this can be enabled. - hardcode_into_libs=yes - -+ # Add ABI-specific directories to the system library path. -+ sys_lib_dlsearch_path_spec="/lib64 /usr/lib64 /lib /usr/lib" -+ - # Append ld.so.conf contents to the search path - if test -f /etc/ld.so.conf; then - lt_ld_extra=`awk '/^include / { system(sprintf("cd /etc; cat %s 2>/dev/null", \$2)); skip = 1; } { if (!skip) print \$0; skip = 0; }' < /etc/ld.so.conf | $SED -e 's/#.*//;/^[ ]*hwcap[ ]/d;s/[:, ]/ /g;s/=[^=]*$//;s/=[^= ]* / /g;s/"//g;/^$/d' | tr '\n' ' '` -- sys_lib_dlsearch_path_spec="/lib /usr/lib $lt_ld_extra" -+ sys_lib_dlsearch_path_spec="$sys_lib_dlsearch_path_spec $lt_ld_extra" -+ - fi - - # We used to test for /lib/ld.so.1 and disable shared libraries on -@@ -18214,10 +18225,14 @@ - # before this can be enabled. - hardcode_into_libs=yes - -+ # Add ABI-specific directories to the system library path. -+ sys_lib_dlsearch_path_spec="/lib64 /usr/lib64 /lib /usr/lib" -+ - # Append ld.so.conf contents to the search path - if test -f /etc/ld.so.conf; then - lt_ld_extra=`awk '/^include / { system(sprintf("cd /etc; cat %s 2>/dev/null", \$2)); skip = 1; } { if (!skip) print \$0; skip = 0; }' < /etc/ld.so.conf | $SED -e 's/#.*//;/^[ ]*hwcap[ ]/d;s/[:, ]/ /g;s/=[^=]*$//;s/=[^= ]* / /g;s/"//g;/^$/d' | tr '\n' ' '` -- sys_lib_dlsearch_path_spec="/lib /usr/lib $lt_ld_extra" -+ sys_lib_dlsearch_path_spec="$sys_lib_dlsearch_path_spec $lt_ld_extra" -+ - fi - - # We used to test for /lib/ld.so.1 and disable shared libraries on -@@ -19214,6 +19229,17 @@ - - fi - -+ -+# Check whether --with-fftw2-prefix was given. -+if test "${with_fftw2_prefix+set}" = set; then : -+ withval=$with_fftw2_prefix; fftw2_prefix="$withval" -+else -+ fftw2_prefix="" -+fi -+ -+ -+ -+ - { $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing cos" >&5 - $as_echo_n "checking for library containing cos... " >&6; } - if ${ac_cv_search_cos+:} false; then : -@@ -19280,6 +19306,7 @@ - as_fn_error $? "math library not found." "$LINENO" 5 - fi - -+# SINGLE_FFTW2 - - saved_LIBS="$LIBS" - ac_ext=cpp -@@ -19289,9 +19316,13 @@ - ac_compiler_gnu=$ac_cv_cxx_compiler_gnu - - --{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for prefixed single-precision FFTW2 (sfftw.h)" >&5 --$as_echo_n "checking for prefixed single-precision FFTW2 (sfftw.h)... " >&6; } --FFTW2_LIBS="-lsrfftw -lsfftw" -+{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for PE-standard FFTW2 (fftw.h)" >&5 -+$as_echo_n "checking for PE-standard FFTW2 (fftw.h)... " >&6; } -+FFTW2_LIBS="-lrfftw -lfftw" -+if test x$fftw2_prefix != x ; then -+ FFTW2_LIBS="-L$fftw2_prefix/lib -lrfftw -lfftw" -+ FFTW2_CPPFLAGS=-I$fftw2_prefix/include -+fi - LIBS="$FFTW2_LIBS $saved_LIBS" - # FFTW2 uses sincos() from libm but is not linked with -lm. - # Which is nothing unusual, at the times of FFTW2 underlinking was common. -@@ -19300,7 +19331,7 @@ - # by the linker as not needed we put a math function into the test below. - cat confdefs.h - <<_ACEOF >conftest.$ac_ext - /* end confdefs.h. */ --#include -+#include - #include - #ifdef F77_DUMMY_MAIN - -@@ -19327,18 +19358,19 @@ - conftest$ac_exeext conftest.$ac_ext - { $as_echo "$as_me:${as_lineno-$LINENO}: result: $have_fftw" >&5 - $as_echo "$have_fftw" >&6; } --if test $have_fftw = yes; then -- --$as_echo "#define FFTW2_PREFIX_S 1" >>confdefs.h - --else -- { $as_echo "$as_me:${as_lineno-$LINENO}: checking for not prefixed single-precision FFTW2 (fftw.h)" >&5 --$as_echo_n "checking for not prefixed single-precision FFTW2 (fftw.h)... " >&6; } -- FFTW2_LIBS="-lrfftw -lfftw" -+if test "$have_fftw" = no ; then -+ { $as_echo "$as_me:${as_lineno-$LINENO}: checking for prefixed single-precision FFTW2 (fftw.h)" >&5 -+$as_echo_n "checking for prefixed single-precision FFTW2 (fftw.h)... " >&6; } -+ FFTW2_LIBS="-lsrfftw -lsfftw" -+ if test x$fftw2_prefix != x ; then -+ FFTW2_LIBS="-L$fftw2_prefix/lib -lsrfftw -lsfftw" -+ FFTW2_CPPFLAGS=-I$fftw2_prefix/include -+ fi - LIBS="$FFTW2_LIBS $saved_LIBS" - cat confdefs.h - <<_ACEOF >conftest.$ac_ext - /* end confdefs.h. */ --#include -+#include - #include - #ifdef F77_DUMMY_MAIN - -@@ -19378,6 +19410,7 @@ - - - -+ - case $host_os in - cygwin* | mingw* | pw32* | cegcc*) - ac_fn_c_check_header_mongrel "$LINENO" "windows.h" "ac_cv_header_windows_h" "$ac_includes_default" diff --git a/dependencies/pybind11 b/dependencies/pybind11 deleted file mode 160000 index ba9f919b8..000000000 --- a/dependencies/pybind11 +++ /dev/null @@ -1 +0,0 @@ -Subproject commit ba9f919b857f12efd18d3fc43fc62e7ad724c6d9 diff --git a/dependencies/syminfo.lib b/dependencies/syminfo.lib deleted file mode 100644 index c8ea619aa..000000000 --- a/dependencies/syminfo.lib +++ /dev/null @@ -1,14552 +0,0 @@ -# This file contains a list of spacegroups, each in a -# number of settings. Each setting is delimited by -# begin_spacegroup / end_spacegroup records. For each -# spacegroup setting, the following are listed: -# number = standard spacegroup number -# basisop = change of basis operator -# symbol ccp4 = CCP4 spacegroup number e.g. 1003 -# (0 if not a CCP4 group) -# symbol Hall = Hall symbol -# symbol xHM = extended Hermann Mauguin symbol -# symbol old = CCP4 spacegroup name -# (blank if not a CCP4 group) -# symbol laue = Laue group symbol -# symbol patt = Patterson group symbol -# symbol pgrp = Point group symbol -# hklasu ccp4 = reciprocal space asymmetric unit -# (with respect to standard setting) -# mapasu ccp4 = CCP4 real space asymmetric unit -# (with respect to standard setting) -# (negative ranges if not a CCP4 group) -# mapasu zero = origin based real space asymmetric unit -# (with respect to current setting) -# mapasu nonz = non-origin based real space asymmetric unit -# (with respect to current setting) -# cheshire = Cheshire cell -# (with respect to standard setting) -# symop = list of primitive symmetry operators -# cenop = list of centering operators -# -begin_spacegroup -number 1 -basisop x,y,z -symbol ccp4 1 -symbol Hall ' P 1' -symbol xHM 'P 1' -symbol old 'P 1' -symbol laue '-P 1' '-1' -symbol patt '-P 1' '-1' -symbol pgrp ' P 1' '1' -hklasu ccp4 'l>0 or (l==0 and (h>0 or (h==0 and k>=0)))' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<1 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<1; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=0; 0<=z<=0 -symop x,y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 2 -basisop x,y,z -symbol ccp4 2 -symbol Hall '-P 1' -symbol xHM 'P -1' -symbol old 'P -1' -symbol laue '-P 1' '-1' -symbol patt '-P 1' '-1' -symbol pgrp '-P 1' '-1' -hklasu ccp4 'l>0 or (l==0 and (h>0 or (h==0 and k>=0)))' -mapasu ccp4 0<=x<1; 0<=y<=1/2; 0<=z<1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 3 -basisop x,y,z -symbol ccp4 3 -symbol Hall ' P 2y' -symbol xHM 'P 1 2 1' -symbol old 'P 1 2 1' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp ' P 2y' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<=1/2; 0<=y<1; 0<=z<1 -mapasu zero 0<=x<=1/2; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 3 -basisop z,x,y -symbol ccp4 1003 -symbol Hall ' P 2y (z,x,y)' -symbol xHM 'P 1 1 2' -symbol old 'P 1 1 2' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp ' P 2' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<=1/2; 0<=y<1; 0<=z<1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 3 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P 2y (y,z,x)' -symbol xHM 'P 2 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp ' P 2x' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 4 -basisop x,y,z -symbol ccp4 4 -symbol Hall ' P 2yb' -symbol xHM 'P 1 21 1' -symbol old 'P 1 21 1' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp ' P 2y' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<1; 0<=y<1/2; 0<=z<1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop -x,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 4 -basisop z,x,y -symbol ccp4 1004 -symbol Hall ' P 2yb (z,x,y)' -symbol xHM 'P 1 1 21' -symbol old 'P 1 1 21' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp ' P 2' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<1/2 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 4 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P 2yb (y,z,x)' -symbol xHM 'P 21 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp ' P 2x' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 5 -basisop x,y,z -symbol ccp4 5 -symbol Hall ' C 2y' -symbol xHM 'C 1 2 1' -symbol old 'C 1 2 1' -symbol laue '-P 2y' '2/m' -symbol patt '-C 2y' '2/m' -symbol pgrp ' P 2y' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 5 -basisop z,y,-x -symbol ccp4 2005 -symbol Hall ' C 2y (z,y,-x)' -symbol xHM 'A 1 2 1' -symbol old 'A 1 2 1' 'A 2' -symbol laue '-P 2y' '2/m' -symbol patt '-A 2y' '2/m' -symbol pgrp ' P 2y' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 5 -basisop x,y,-x+z -symbol ccp4 4005 -symbol Hall ' C 2y (x,y,-x+z)' -symbol xHM 'I 1 2 1' -symbol old 'I 1 2 1' 'I 2' -symbol laue '-P 2y' '2/m' -symbol patt '-I 2y' '2/m' -symbol pgrp ' P 2y' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 5 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' C 2y (z,x,y)' -symbol xHM 'A 1 1 2' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-A 2' '2/m' -symbol pgrp ' P 2' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 5 -basisop -x,z,y -symbol ccp4 1005 -symbol Hall ' C 2y (-x,z,y)' -symbol xHM 'B 1 1 2' -symbol old 'B 1 1 2' 'B 2' -symbol laue '-P 2' '2/m' -symbol patt '-B 2' '2/m' -symbol pgrp ' P 2' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<1; 0<=y<=1/2; 0<=z<1/2 -mapasu zero 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 5 -basisop -x+z,x,y -symbol ccp4 0 -symbol Hall ' C 2y (-x+z,x,y)' -symbol xHM 'I 1 1 2' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-I 2' '2/m' -symbol pgrp ' P 2' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 5 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' C 2y (y,z,x)' -symbol xHM 'B 2 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-B 2x' '2/m' -symbol pgrp ' P 2x' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 5 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' C 2y (y,-x,z)' -symbol xHM 'C 2 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-C 2x' '2/m' -symbol pgrp ' P 2x' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 5 -basisop y,-x+z,x -symbol ccp4 0 -symbol Hall ' C 2y (y,-x+z,x)' -symbol xHM 'I 2 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-I 2x' '2/m' -symbol pgrp ' P 2x' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=0; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 6 -basisop x,y,z -symbol ccp4 6 -symbol Hall ' P -2y' -symbol xHM 'P 1 m 1' -symbol old 'P 1 m 1' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp ' P -2y' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 6 -basisop z,x,y -symbol ccp4 1006 -symbol Hall ' P -2y (z,x,y)' -symbol xHM 'P 1 1 m' -symbol old 'P 1 1 m' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<1; 0<=z<=1/2 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 6 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P -2y (y,z,x)' -symbol xHM 'P m 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp ' P -2x' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 7 -basisop x,y,z -symbol ccp4 7 -symbol Hall ' P -2yc' -symbol xHM 'P 1 c 1' -symbol old 'P 1 c 1' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp ' P -2y' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 7 -basisop x-z,y,z -symbol ccp4 0 -symbol Hall ' P -2yc (x-z,y,z)' -symbol xHM 'P 1 n 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp ' P -2y' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 7 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' P -2yc (z,y,-x)' -symbol xHM 'P 1 a 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp ' P -2y' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 7 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' P -2yc (z,x,y)' -symbol xHM 'P 1 1 a' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<1; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 7 -basisop z,x-z,y -symbol ccp4 0 -symbol Hall ' P -2yc (z,x-z,y)' -symbol xHM 'P 1 1 n' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 7 -basisop -x,z,y -symbol ccp4 1007 -symbol Hall ' P -2yc (-x,z,y)' -symbol xHM 'P 1 1 b' -symbol old 'P 1 1 b' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 7 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P -2yc (y,z,x)' -symbol xHM 'P b 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp ' P -2x' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 7 -basisop y,z,x-z -symbol ccp4 0 -symbol Hall ' P -2yc (y,z,x-z)' -symbol xHM 'P n 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp ' P -2x' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 7 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' P -2yc (y,-x,z)' -symbol xHM 'P c 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp ' P -2x' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 8 -basisop x,y,z -symbol ccp4 8 -symbol Hall ' C -2y' -symbol xHM 'C 1 m 1' -symbol old 'C 1 m 1' -symbol laue '-P 2y' '2/m' -symbol patt '-C 2y' '2/m' -symbol pgrp ' P -2y' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 8 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' C -2y (z,y,-x)' -symbol xHM 'A 1 m 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-A 2y' '2/m' -symbol pgrp ' P -2y' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 8 -basisop x,y,-x+z -symbol ccp4 0 -symbol Hall ' C -2y (x,y,-x+z)' -symbol xHM 'I 1 m 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-I 2y' '2/m' -symbol pgrp ' P -2y' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 8 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' C -2y (z,x,y)' -symbol xHM 'A 1 1 m' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-A 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<1/2; 0<=z<=1/2 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 8 -basisop -x,z,y -symbol ccp4 0 -symbol Hall ' C -2y (-x,z,y)' -symbol xHM 'B 1 1 m' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-B 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1; 0<=z<=1/2 -mapasu nonz 0<=x<1/2; 0<=y<1; 0<=z<=1/2 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,y,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 8 -basisop -x+z,x,y -symbol ccp4 0 -symbol Hall ' C -2y (-x+z,x,y)' -symbol xHM 'I 1 1 m' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-I 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<1/2; 0<=z<=1/2 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 8 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' C -2y (y,z,x)' -symbol xHM 'B m 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-B 2x' '2/m' -symbol pgrp ' P -2x' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 8 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' C -2y (y,-x,z)' -symbol xHM 'C m 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-C 2x' '2/m' -symbol pgrp ' P -2x' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 8 -basisop y,-x+z,x -symbol ccp4 0 -symbol Hall ' C -2y (y,-x+z,x)' -symbol xHM 'I m 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-I 2x' '2/m' -symbol pgrp ' P -2x' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop x,y,z -symbol ccp4 9 -symbol Hall ' C -2yc' -symbol xHM 'C 1 c 1' -symbol old 'C 1 c 1' -symbol laue '-P 2y' '2/m' -symbol patt '-C 2y' '2/m' -symbol pgrp ' P -2y' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 9 -basisop z,y,-x+z -symbol ccp4 0 -symbol Hall ' C -2yc (z,y,-x+z)' -symbol xHM 'A 1 n 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-A 2y' '2/m' -symbol pgrp ' P -2y' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,z+1/2 -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop x+z,y,-x -symbol ccp4 0 -symbol Hall ' C -2yc (x+z,y,-x)' -symbol xHM 'I 1 a 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-I 2y' '2/m' -symbol pgrp ' P -2y' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' C -2yc (z,y,-x)' -symbol xHM 'A 1 a 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-A 2y' '2/m' -symbol pgrp ' P -2y' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop x+1/4,y+1/4,z -symbol ccp4 0 -symbol Hall ' C -2yc (x+1/4,y+1/4,z)' -symbol xHM 'C 1 n 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-C 2y' '2/m' -symbol pgrp ' P -2y' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y+1/2,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 9 -basisop x,y,-x+z -symbol ccp4 0 -symbol Hall ' C -2yc (x,y,-x+z)' -symbol xHM 'I 1 c 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-I 2y' '2/m' -symbol pgrp ' P -2y' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' C -2yc (z,x,y)' -symbol xHM 'A 1 1 a' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-A 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop -x+z,z,y -symbol ccp4 0 -symbol Hall ' C -2yc (-x+z,z,y)' -symbol xHM 'B 1 1 n' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-B 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,y+1/2,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop -x,x+z,y -symbol ccp4 0 -symbol Hall ' C -2yc (-x,x+z,y)' -symbol xHM 'I 1 1 b' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-I 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,y+1/2,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop -x,z,y -symbol ccp4 1009 -symbol Hall ' C -2yc (-x,z,y)' -symbol xHM 'B 1 1 b' -symbol old 'B 1 1 b' -symbol laue '-P 2' '2/m' -symbol patt '-B 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,y+1/2,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop z,x-z,y -symbol ccp4 0 -symbol Hall ' C -2yc (z,x-z,y)' -symbol xHM 'A 1 1 n' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-A 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,y+1/2,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop -x+z,x,y -symbol ccp4 0 -symbol Hall ' C -2yc (-x+z,x,y)' -symbol xHM 'I 1 1 a' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-I 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' C -2yc (y,z,x)' -symbol xHM 'B b 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-B 2x' '2/m' -symbol pgrp ' P -2x' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop y,-x+z,z -symbol ccp4 0 -symbol Hall ' C -2yc (y,-x+z,z)' -symbol xHM 'C n 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-C 2x' '2/m' -symbol pgrp ' P -2x' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 9 -basisop y,-x,x+z -symbol ccp4 0 -symbol Hall ' C -2yc (y,-x,x+z)' -symbol xHM 'I c 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-I 2x' '2/m' -symbol pgrp ' P -2x' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' C -2yc (y,-x,z)' -symbol xHM 'C c 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-C 2x' '2/m' -symbol pgrp ' P -2x' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 9 -basisop y,z,x-z -symbol ccp4 0 -symbol Hall ' C -2yc (y,z,x-z)' -symbol xHM 'B n 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-B 2x' '2/m' -symbol pgrp ' P -2x' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,z+1/2 -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 9 -basisop y,-x+z,x -symbol ccp4 0 -symbol Hall ' C -2yc (y,-x+z,x)' -symbol xHM 'I b 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-I 2x' '2/m' -symbol pgrp ' P -2x' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<1 -cheshire 0<=x<=0; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 10 -basisop x,y,z -symbol ccp4 10 -symbol Hall '-P 2y' -symbol xHM 'P 1 2/m 1' -symbol old 'P 1 2/m 1' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x,-y,-z -symop x,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 10 -basisop z,x,y -symbol ccp4 1010 -symbol Hall '-P 2y (z,x,y)' -symbol xHM 'P 1 1 2/m' -symbol old 'P 1 1 2/m' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop -x,-y,-z -symop x,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 10 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2y (y,z,x)' -symbol xHM 'P 2/m 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x,-y,-z -symop -x,y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 11 -basisop x,y,z -symbol ccp4 11 -symbol Hall '-P 2yb' -symbol xHM 'P 1 21/m 1' -symbol old 'P 1 21/m 1' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y+1/2,-z -symop -x,-y,-z -symop x,-y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 11 -basisop z,x,y -symbol ccp4 1011 -symbol Hall '-P 2yb (z,x,y)' -symbol xHM 'P 1 1 21/m' -symbol old 'P 1 1 21/m' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<=1/4 -mapasu nonz 0<=x<1; 0<=y<=1/2; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z+1/2 -symop -x,-y,-z -symop x,y,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 11 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2yb (y,z,x)' -symbol xHM 'P 21/m 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y,-z -symop -x,-y,-z -symop -x+1/2,y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 12 -basisop x,y,z -symbol ccp4 12 -symbol Hall '-C 2y' -symbol xHM 'C 1 2/m 1' -symbol old 'C 1 2/m 1' -symbol laue '-P 2y' '2/m' -symbol patt '-C 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x,-y,-z -symop x,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 12 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-C 2y (z,y,-x)' -symbol xHM 'A 1 2/m 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-A 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x,-y,-z -symop x,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 12 -basisop x,y,-x+z -symbol ccp4 0 -symbol Hall '-C 2y (x,y,-x+z)' -symbol xHM 'I 1 2/m 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-I 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x,-y,-z -symop x,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 12 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-C 2y (z,x,y)' -symbol xHM 'A 1 1 2/m' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-A 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop -x,-y,-z -symop x,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 12 -basisop -x,z,y -symbol ccp4 1012 -symbol Hall '-C 2y (-x,z,y)' -symbol xHM 'B 1 1 2/m' -symbol old 'B 1 1 2/m' -symbol laue '-P 2' '2/m' -symbol patt '-B 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop -x,-y,-z -symop x,y,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 12 -basisop -x+z,x,y -symbol ccp4 0 -symbol Hall '-C 2y (-x+z,x,y)' -symbol xHM 'I 1 1 2/m' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-I 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop -x,-y,-z -symop x,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 12 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-C 2y (y,z,x)' -symbol xHM 'B 2/m 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-B 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x,-y,-z -symop -x,y,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 12 -basisop y,-x,z -symbol ccp4 0 -symbol Hall '-C 2y (y,-x,z)' -symbol xHM 'C 2/m 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-C 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x,-y,-z -symop -x,y,z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 12 -basisop y,-x+z,x -symbol ccp4 0 -symbol Hall '-C 2y (y,-x+z,x)' -symbol xHM 'I 2/m 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-I 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x,-y,-z -symop -x,y,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 13 -basisop x,y,z -symbol ccp4 13 -symbol Hall '-P 2yc' -symbol xHM 'P 1 2/c 1' -symbol old 'P 1 2/c 1' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z+1/2 -symop -x,-y,-z -symop x,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 13 -basisop x-z,y,z -symbol ccp4 0 -symbol Hall '-P 2yc (x-z,y,z)' -symbol xHM 'P 1 2/n 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z+1/2 -symop -x,-y,-z -symop x+1/2,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 13 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-P 2yc (z,y,-x)' -symbol xHM 'P 1 2/a 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z -symop -x,-y,-z -symop x+1/2,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 13 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2yc (z,x,y)' -symbol xHM 'P 1 1 2/a' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z -symop -x,-y,-z -symop x+1/2,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 13 -basisop z,x-z,y -symbol ccp4 0 -symbol Hall '-P 2yc (z,x-z,y)' -symbol xHM 'P 1 1 2/n' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z -symop -x,-y,-z -symop x+1/2,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 13 -basisop -x,z,y -symbol ccp4 1013 -symbol Hall '-P 2yc (-x,z,y)' -symbol xHM 'P 1 1 2/b' -symbol old 'P 1 1 2/b' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z -symop -x,-y,-z -symop x,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 13 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2yc (y,z,x)' -symbol xHM 'P 2/b 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z -symop -x,-y,-z -symop -x,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 13 -basisop y,z,x-z -symbol ccp4 0 -symbol Hall '-P 2yc (y,z,x-z)' -symbol xHM 'P 2/n 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z+1/2 -symop -x,-y,-z -symop -x,y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 13 -basisop y,-x,z -symbol ccp4 0 -symbol Hall '-P 2yc (y,-x,z)' -symbol xHM 'P 2/c 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z+1/2 -symop -x,-y,-z -symop -x,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 14 -basisop x,y,z -symbol ccp4 14 -symbol Hall '-P 2ybc' -symbol xHM 'P 1 21/c 1' -symbol old 'P 1 21/c 1' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y+1/2,-z+1/2 -symop -x,-y,-z -symop x,-y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 14 -basisop x-z,y,z -symbol ccp4 2014 -symbol Hall '-P 2ybc (x-z,y,z)' -symbol xHM 'P 1 21/n 1' -symbol old 'P 1 21/n 1' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y+1/2,-z+1/2 -symop -x,-y,-z -symop x+1/2,-y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 14 -basisop z,y,-x -symbol ccp4 3014 -symbol Hall '-P 2ybc (z,y,-x)' -symbol xHM 'P 1 21/a 1' -symbol old 'P 1 21/a 1' -symbol laue '-P 2y' '2/m' -symbol patt '-P 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y+1/2,-z -symop -x,-y,-z -symop x+1/2,-y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 14 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2ybc (z,x,y)' -symbol xHM 'P 1 1 21/a' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z+1/2 -symop -x,-y,-z -symop x+1/2,y,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 14 -basisop z,x-z,y -symbol ccp4 0 -symbol Hall '-P 2ybc (z,x-z,y)' -symbol xHM 'P 1 1 21/n' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z+1/2 -symop -x,-y,-z -symop x+1/2,y+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 14 -basisop -x,z,y -symbol ccp4 1014 -symbol Hall '-P 2ybc (-x,z,y)' -symbol xHM 'P 1 1 21/b' -symbol old 'P 1 1 21/b' -symbol laue '-P 2' '2/m' -symbol patt '-P 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z+1/2 -symop -x,-y,-z -symop x,y+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 14 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2ybc (y,z,x)' -symbol xHM 'P 21/b 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y+1/2,-z -symop -x,-y,-z -symop -x+1/2,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 14 -basisop y,z,x-z -symbol ccp4 0 -symbol Hall '-P 2ybc (y,z,x-z)' -symbol xHM 'P 21/n 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y+1/2,-z+1/2 -symop -x,-y,-z -symop -x+1/2,y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 14 -basisop y,-x,z -symbol ccp4 0 -symbol Hall '-P 2ybc (y,-x,z)' -symbol xHM 'P 21/c 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-P 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y,-z+1/2 -symop -x,-y,-z -symop -x+1/2,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 15 -basisop x,y,z -symbol ccp4 15 -symbol Hall '-C 2yc' -symbol xHM 'C 1 2/c 1' -symbol old 'C 1 2/c 1' -symbol laue '-P 2y' '2/m' -symbol patt '-C 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z+1/2 -symop -x,-y,-z -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 15 -basisop z,y,-x+z -symbol ccp4 0 -symbol Hall '-C 2yc (z,y,-x+z)' -symbol xHM 'A 1 2/n 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-A 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z+1/2 -symop -x,-y,-z -symop x+1/2,-y,z+1/2 -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 15 -basisop x+z,y,-x -symbol ccp4 0 -symbol Hall '-C 2yc (x+z,y,-x)' -symbol xHM 'I 1 2/a 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-I 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z -symop -x,-y,-z -symop x+1/2,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 15 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-C 2yc (z,y,-x)' -symbol xHM 'A 1 2/a 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-A 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z -symop -x,-y,-z -symop x+1/2,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 15 -basisop x+1/4,y-1/4,z -symbol ccp4 0 -symbol Hall '-C 2yc (x+1/4,y-1/4,z)' -symbol xHM 'C 1 2/n 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-C 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z+1/2 -symop -x+1/2,-y+1/2,-z -symop x,-y+1/2,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 15 -basisop x,y,-x+z -symbol ccp4 0 -symbol Hall '-C 2yc (x,y,-x+z)' -symbol xHM 'I 1 2/c 1' -symbol old '' -symbol laue '-P 2y' '2/m' -symbol patt '-I 2y' '2/m' -symbol pgrp '-P 2y' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z+1/2 -symop -x,-y,-z -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 15 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-C 2yc (z,x,y)' -symbol xHM 'A 1 1 2/a' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-A 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z -symop -x,-y,-z -symop x+1/2,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 15 -basisop -x+z,z,y -symbol ccp4 0 -symbol Hall '-C 2yc (-x+z,z,y)' -symbol xHM 'B 1 1 2/n' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-B 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z -symop -x,-y,-z -symop x+1/2,y+1/2,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 15 -basisop -x,x+z,y -symbol ccp4 0 -symbol Hall '-C 2yc (-x,x+z,y)' -symbol xHM 'I 1 1 2/b' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-I 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z -symop -x,-y,-z -symop x,y+1/2,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 15 -basisop -x,z,y -symbol ccp4 1015 -symbol Hall '-C 2yc (-x,z,y)' -symbol xHM 'B 1 1 2/b' -symbol old 'B 1 1 2/b' -symbol laue '-P 2' '2/m' -symbol patt '-B 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z -symop -x,-y,-z -symop x,y+1/2,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 15 -basisop z,x-z,y -symbol ccp4 0 -symbol Hall '-C 2yc (z,x-z,y)' -symbol xHM 'A 1 1 2/n' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-A 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z -symop -x,-y,-z -symop x+1/2,y+1/2,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 15 -basisop -x+z,x,y -symbol ccp4 0 -symbol Hall '-C 2yc (-x+z,x,y)' -symbol xHM 'I 1 1 2/a' -symbol old '' -symbol laue '-P 2' '2/m' -symbol patt '-I 2' '2/m' -symbol pgrp '-P 2' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z -symop -x,-y,-z -symop x+1/2,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 15 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-C 2yc (y,z,x)' -symbol xHM 'B 2/b 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-B 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z -symop -x,-y,-z -symop -x,y+1/2,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 15 -basisop y,-x+z,z -symbol ccp4 0 -symbol Hall '-C 2yc (y,-x+z,z)' -symbol xHM 'C 2/n 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-C 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z+1/2 -symop -x,-y,-z -symop -x,y+1/2,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 15 -basisop y,-x,x+z -symbol ccp4 0 -symbol Hall '-C 2yc (y,-x,x+z)' -symbol xHM 'I 2/c 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-I 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z+1/2 -symop -x,-y,-z -symop -x,y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 15 -basisop y,-x,z -symbol ccp4 0 -symbol Hall '-C 2yc (y,-x,z)' -symbol xHM 'C 2/c 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-C 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z+1/2 -symop -x,-y,-z -symop -x,y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 15 -basisop y,z,x-z -symbol ccp4 0 -symbol Hall '-C 2yc (y,z,x-z)' -symbol xHM 'B 2/n 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-B 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z+1/2 -symop -x,-y,-z -symop -x,y+1/2,z+1/2 -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 15 -basisop y,-x+z,x -symbol ccp4 0 -symbol Hall '-C 2yc (y,-x+z,x)' -symbol xHM 'I 2/b 1 1' -symbol old '' -symbol laue '-P 2x' '2/m' -symbol patt '-I 2x' '2/m' -symbol pgrp '-P 2x' '2/m' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 1/4<=x<=3/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z -symop -x,-y,-z -symop -x,y+1/2,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 16 -basisop x,y,z -symbol ccp4 16 -symbol Hall ' P 2 2' -symbol xHM 'P 2 2 2' -symbol old 'P 2 2 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 17 -basisop x,y,z -symbol ccp4 17 -symbol Hall ' P 2c 2' -symbol xHM 'P 2 2 21' -symbol old 'P 2 2 21' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z+1/2 -symop x,-y,-z -symop -x,y,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 17 -basisop z,x,y -symbol ccp4 1017 -symbol Hall ' P 2c 2 (z,x,y)' -symbol xHM 'P 21 2 2' -symbol old 'P 21 2 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y,-z -symop -x,y,-z -symop -x+1/2,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 17 -basisop y,z,x -symbol ccp4 2017 -symbol Hall ' P 2c 2 (y,z,x)' -symbol xHM 'P 2 21 2' -symbol old 'P 2 21 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<1; 0<=z<=1/2 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y+1/2,-z -symop -x,-y,z -symop x,-y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 18 -basisop x,y,z -symbol ccp4 18 -symbol Hall ' P 2 2ab' -symbol xHM 'P 21 21 2' -symbol old 'P 21 21 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x+1/2,-y+1/2,-z -symop -x+1/2,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 18 -basisop z,x,y -symbol ccp4 3018 -symbol Hall ' P 2 2ab (z,x,y)' -symbol xHM 'P 2 21 21' -symbol old 'P 2 21 21' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/4 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x,y+1/2,-z+1/2 -symop -x,-y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 18 -basisop y,z,x -symbol ccp4 2018 -symbol Hall ' P 2 2ab (y,z,x)' -symbol xHM 'P 21 2 21' -symbol old 'P 21 2 21' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/4; 0<=y<1; 0<=z<1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x+1/2,-y,z+1/2 -symop x+1/2,-y,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 19 -basisop x,y,z -symbol ccp4 19 -symbol Hall ' P 2ac 2ab' -symbol xHM 'P 21 21 21' -symbol old 'P 21 21 21' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/4 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z+1/2 -symop x+1/2,-y+1/2,-z -symop -x,y+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 20 -basisop x,y,z -symbol ccp4 20 -symbol Hall ' C 2c 2' -symbol xHM 'C 2 2 21' -symbol old 'C 2 2 21' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z+1/2 -symop x,-y,-z -symop -x,y,-z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 20 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' C 2c 2 (z,x,y)' -symbol xHM 'A 21 2 2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y,-z -symop -x,y,-z -symop -x+1/2,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 20 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' C 2c 2 (y,z,x)' -symbol xHM 'B 2 21 2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y+1/2,-z -symop -x,-y,z -symop x,-y+1/2,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 21 -basisop x,y,z -symbol ccp4 21 -symbol Hall ' C 2 2' -symbol xHM 'C 2 2 2' -symbol old 'C 2 2 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 21 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' C 2 2 (z,x,y)' -symbol xHM 'A 2 2 2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x,y,-z -symop -x,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 21 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' C 2 2 (y,z,x)' -symbol xHM 'B 2 2 2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x,-y,z -symop x,-y,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 22 -basisop x,y,z -symbol ccp4 22 -symbol Hall ' F 2 2' -symbol xHM 'F 2 2 2' -symbol old 'F 2 2 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-F 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 23 -basisop x,y,z -symbol ccp4 23 -symbol Hall ' I 2 2' -symbol xHM 'I 2 2 2' -symbol old 'I 2 2 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 24 -basisop x,y,z -symbol ccp4 24 -symbol Hall ' I 2b 2c' -symbol xHM 'I 21 21 21' -symbol old 'I 21 21 21' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z -symop x,-y,-z+1/2 -symop -x,y+1/2,-z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 25 -basisop x,y,z -symbol ccp4 25 -symbol Hall ' P 2 -2' -symbol xHM 'P m m 2' -symbol old 'P m m 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x,y,z -symop x,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 25 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' P 2 -2 (z,x,y)' -symbol xHM 'P 2 m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,-y,z -symop x,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 25 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P 2 -2 (y,z,x)' -symbol xHM 'P m 2 m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<1; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x,y,-z -symop -x,y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 26 -basisop x,y,z -symbol ccp4 26 -symbol Hall ' P 2c -2' -symbol xHM 'P m c 21' -symbol old 'P m c 21' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z+1/2 -symop -x,y,z -symop x,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 26 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' P 2c -2 (y,-x,z)' -symbol xHM 'P c m 21' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z+1/2 -symop x,-y,z -symop -x,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 26 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' P 2c -2 (z,x,y)' -symbol xHM 'P 21 m a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,-z -symop x,-y,z -symop x+1/2,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 26 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' P 2c -2 (z,y,-x)' -symbol xHM 'P 21 a m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,-z -symop x,y,-z -symop x+1/2,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 26 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P 2c -2 (y,z,x)' -symbol xHM 'P b 21 m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,-z -symop x,y,-z -symop -x,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 26 -basisop -x,z,y -symbol ccp4 0 -symbol Hall ' P 2c -2 (-x,z,y)' -symbol xHM 'P m 21 b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,-z -symop -x,y,z -symop x,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 27 -basisop x,y,z -symbol ccp4 27 -symbol Hall ' P 2 -2c' -symbol xHM 'P c c 2' -symbol old 'P c c 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x,y,z+1/2 -symop x,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 27 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' P 2 -2c (z,x,y)' -symbol xHM 'P 2 a a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x+1/2,-y,z -symop x+1/2,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 27 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P 2 -2c (y,z,x)' -symbol xHM 'P b 2 b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x,y+1/2,-z -symop -x,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 28 -basisop x,y,z -symbol ccp4 28 -symbol Hall ' P 2 -2a' -symbol xHM 'P m a 2' -symbol old 'P m a 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x+1/2,y,z -symop x+1/2,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 28 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' P 2 -2a (y,-x,z)' -symbol xHM 'P b m 2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop x,-y+1/2,z -symop -x,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 28 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' P 2 -2a (z,x,y)' -symbol xHM 'P 2 m b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,-y+1/2,z -symop x,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 28 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' P 2 -2a (z,y,-x)' -symbol xHM 'P 2 c m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<=1/4 -mapasu nonz 0<=x<1; 0<=y<=1/2; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,y,-z+1/2 -symop x,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 28 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P 2 -2a (y,z,x)' -symbol xHM 'P c 2 m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<1; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x,y,-z+1/2 -symop -x,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 28 -basisop -x,z,y -symbol ccp4 0 -symbol Hall ' P 2 -2a (-x,z,y)' -symbol xHM 'P m 2 a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop -x+1/2,y,z -symop x+1/2,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 29 -basisop x,y,z -symbol ccp4 29 -symbol Hall ' P 2c -2ac' -symbol xHM 'P c a 21' -symbol old 'P c a 21' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z+1/2 -symop -x+1/2,y,z+1/2 -symop x+1/2,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 29 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' P 2c -2ac (y,-x,z)' -symbol xHM 'P b c 21' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z+1/2 -symop x,-y+1/2,z+1/2 -symop -x,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 29 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' P 2c -2ac (z,x,y)' -symbol xHM 'P 21 a b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,-z -symop x+1/2,-y+1/2,z -symop x,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 29 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' P 2c -2ac (z,y,-x)' -symbol xHM 'P 21 c a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,-z -symop x+1/2,y,-z+1/2 -symop x,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 29 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P 2c -2ac (y,z,x)' -symbol xHM 'P c 21 b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,-z -symop x,y+1/2,-z+1/2 -symop -x,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 29 -basisop -x,z,y -symbol ccp4 0 -symbol Hall ' P 2c -2ac (-x,z,y)' -symbol xHM 'P b 21 a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,-z -symop -x+1/2,y+1/2,z -symop x+1/2,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 30 -basisop x,y,z -symbol ccp4 30 -symbol Hall ' P 2 -2bc' -symbol xHM 'P n c 2' -symbol old 'P n c 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x,y+1/2,z+1/2 -symop x,-y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 30 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' P 2 -2bc (y,-x,z)' -symbol xHM 'P c n 2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop x+1/2,-y,z+1/2 -symop -x+1/2,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 30 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' P 2 -2bc (z,x,y)' -symbol xHM 'P 2 n a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x+1/2,-y,z+1/2 -symop x+1/2,y,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 30 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' P 2 -2bc (z,y,-x)' -symbol xHM 'P 2 a n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x+1/2,y+1/2,-z -symop x+1/2,-y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 30 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P 2 -2bc (y,z,x)' -symbol xHM 'P b 2 n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x+1/2,y+1/2,-z -symop -x+1/2,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 30 -basisop -x,z,y -symbol ccp4 0 -symbol Hall ' P 2 -2bc (-x,z,y)' -symbol xHM 'P n 2 b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop -x,y+1/2,z+1/2 -symop x,y+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 31 -basisop x,y,z -symbol ccp4 31 -symbol Hall ' P 2ac -2' -symbol xHM 'P m n 21' -symbol old 'P m n 21' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x+1/2,-y,z+1/2 -symop -x,y,z -symop x+1/2,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 31 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' P 2ac -2 (y,-x,z)' -symbol xHM 'P n m 21' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y+1/2,z+1/2 -symop x,-y,z -symop -x,y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 31 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' P 2ac -2 (z,x,y)' -symbol xHM 'P 21 m n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y+1/2,-z -symop x,-y,z -symop x+1/2,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 31 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' P 2ac -2 (z,y,-x)' -symbol xHM 'P 21 n m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,-z+1/2 -symop x,y,-z -symop x+1/2,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 31 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P 2ac -2 (y,z,x)' -symbol xHM 'P n 21 m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,-z+1/2 -symop x,y,-z -symop -x,y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 31 -basisop -x,z,y -symbol ccp4 0 -symbol Hall ' P 2ac -2 (-x,z,y)' -symbol xHM 'P m 21 n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x+1/2,y+1/2,-z -symop -x,y,z -symop x+1/2,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 32 -basisop x,y,z -symbol ccp4 32 -symbol Hall ' P 2 -2ab' -symbol xHM 'P b a 2' -symbol old 'P b a 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x+1/2,y+1/2,z -symop x+1/2,-y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 32 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' P 2 -2ab (z,x,y)' -symbol xHM 'P 2 c b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,-y+1/2,z+1/2 -symop x,y+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 32 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P 2 -2ab (y,z,x)' -symbol xHM 'P c 2 a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x+1/2,y,-z+1/2 -symop -x+1/2,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 33 -basisop x,y,z -symbol ccp4 33 -symbol Hall ' P 2c -2n' -symbol xHM 'P n a 21' -symbol old 'P n a 21' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z+1/2 -symop -x+1/2,y+1/2,z+1/2 -symop x+1/2,-y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 33 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' P 2c -2n (y,-x,z)' -symbol xHM 'P b n 21' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z+1/2 -symop x+1/2,-y+1/2,z+1/2 -symop -x+1/2,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 33 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' P 2c -2n (z,x,y)' -symbol xHM 'P 21 n b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,-z -symop x+1/2,-y+1/2,z+1/2 -symop x,y+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 33 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' P 2c -2n (z,y,-x)' -symbol xHM 'P 21 c n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,-z -symop x+1/2,y+1/2,-z+1/2 -symop x,-y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 33 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P 2c -2n (y,z,x)' -symbol xHM 'P c 21 n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,-z -symop x+1/2,y+1/2,-z+1/2 -symop -x+1/2,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 33 -basisop -x,z,y -symbol ccp4 0 -symbol Hall ' P 2c -2n (-x,z,y)' -symbol xHM 'P n 21 a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,-z -symop -x+1/2,y+1/2,z+1/2 -symop x+1/2,y,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 34 -basisop x,y,z -symbol ccp4 34 -symbol Hall ' P 2 -2n' -symbol xHM 'P n n 2' -symbol old 'P n n 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x+1/2,y+1/2,z+1/2 -symop x+1/2,-y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 34 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' P 2 -2n (z,x,y)' -symbol xHM 'P 2 n n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x+1/2,-y+1/2,z+1/2 -symop x+1/2,y+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 34 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' P 2 -2n (y,z,x)' -symbol xHM 'P n 2 n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x+1/2,y+1/2,-z+1/2 -symop -x+1/2,y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 35 -basisop x,y,z -symbol ccp4 35 -symbol Hall ' C 2 -2' -symbol xHM 'C m m 2' -symbol old 'C m m 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x,y,z -symop x,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 35 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' C 2 -2 (z,x,y)' -symbol xHM 'A 2 m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,-y,z -symop x,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 35 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' C 2 -2 (y,z,x)' -symbol xHM 'B m 2 m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x,y,-z -symop -x,y,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 36 -basisop x,y,z -symbol ccp4 36 -symbol Hall ' C 2c -2' -symbol xHM 'C m c 21' -symbol old 'C m c 21' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z+1/2 -symop -x,y,z -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 36 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' C 2c -2 (y,-x,z)' -symbol xHM 'C c m 21' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z+1/2 -symop x,-y,z -symop -x,y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 36 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' C 2c -2 (z,x,y)' -symbol xHM 'A 21 m a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,-z -symop x,-y,z -symop x+1/2,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 36 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' C 2c -2 (z,y,-x)' -symbol xHM 'A 21 a m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x+1/2,-y,-z -symop x,y,-z -symop x+1/2,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 36 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' C 2c -2 (y,z,x)' -symbol xHM 'B b 21 m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1/2; 0<=z<=1/2 -mapasu nonz 0<=x<1/2; 0<=y<1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,-z -symop x,y,-z -symop -x,y+1/2,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 36 -basisop -x,z,y -symbol ccp4 0 -symbol Hall ' C 2c -2 (-x,z,y)' -symbol xHM 'B m 21 b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y+1/2,-z -symop -x,y,z -symop x,y+1/2,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 37 -basisop x,y,z -symbol ccp4 37 -symbol Hall ' C 2 -2c' -symbol xHM 'C c c 2' -symbol old 'C c c 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x,y,z+1/2 -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 37 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' C 2 -2c (z,x,y)' -symbol xHM 'A 2 a a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x+1/2,-y,z -symop x+1/2,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 37 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' C 2 -2c (y,z,x)' -symbol xHM 'B b 2 b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x,y+1/2,-z -symop -x,y+1/2,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 38 -basisop x,y,z -symbol ccp4 38 -symbol Hall ' A 2 -2' -symbol xHM 'A m m 2' -symbol old 'A m m 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x,y,z -symop x,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 38 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' A 2 -2 (y,-x,z)' -symbol xHM 'B m m 2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop x,-y,z -symop -x,y,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 38 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' A 2 -2 (z,x,y)' -symbol xHM 'B 2 m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,-y,z -symop x,y,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 38 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' A 2 -2 (z,y,-x)' -symbol xHM 'C 2 m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,y,-z -symop x,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 38 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' A 2 -2 (y,z,x)' -symbol xHM 'C m 2 m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x,y,-z -symop -x,y,z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 38 -basisop -x,z,y -symbol ccp4 0 -symbol Hall ' A 2 -2 (-x,z,y)' -symbol xHM 'A m 2 m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop -x,y,z -symop x,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 39 -basisop x,y,z -symbol ccp4 39 -symbol Hall ' A 2 -2b' -symbol xHM 'A b m 2' -symbol old 'A b m 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x,y+1/2,z -symop x,-y+1/2,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 39 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' A 2 -2b (y,-x,z)' -symbol xHM 'B m a 2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop x+1/2,-y,z -symop -x+1/2,y,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 39 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' A 2 -2b (z,x,y)' -symbol xHM 'B 2 c m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<1/2; 0<=y<=1/2; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,-y,z+1/2 -symop x,y,-z+1/2 -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 39 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' A 2 -2b (z,y,-x)' -symbol xHM 'C 2 m b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,y+1/2,-z -symop x,-y+1/2,z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 39 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' A 2 -2b (y,z,x)' -symbol xHM 'C m 2 a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x+1/2,y,-z -symop -x+1/2,y,z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 39 -basisop -x,z,y -symbol ccp4 0 -symbol Hall ' A 2 -2b (-x,z,y)' -symbol xHM 'A c 2 m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop -x,y,z+1/2 -symop x,y,-z+1/2 -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 40 -basisop x,y,z -symbol ccp4 40 -symbol Hall ' A 2 -2a' -symbol xHM 'A m a 2' -symbol old 'A m a 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x+1/2,y,z -symop x+1/2,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 40 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' A 2 -2a (y,-x,z)' -symbol xHM 'B b m 2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop x,-y+1/2,z -symop -x,y+1/2,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 40 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' A 2 -2a (z,x,y)' -symbol xHM 'B 2 m b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,-y+1/2,z -symop x,y+1/2,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 40 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' A 2 -2a (z,y,-x)' -symbol xHM 'C 2 c m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<=1/4 -mapasu nonz 0<=x<1; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,y,-z+1/2 -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 40 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' A 2 -2a (y,z,x)' -symbol xHM 'C c 2 m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x,y,-z+1/2 -symop -x,y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 40 -basisop -x,z,y -symbol ccp4 0 -symbol Hall ' A 2 -2a (-x,z,y)' -symbol xHM 'A m 2 a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop -x+1/2,y,z -symop x+1/2,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 41 -basisop x,y,z -symbol ccp4 41 -symbol Hall ' A 2 -2ab' -symbol xHM 'A b a 2' -symbol old 'A b a 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x+1/2,y+1/2,z -symop x+1/2,-y+1/2,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 41 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' A 2 -2ab (y,-x,z)' -symbol xHM 'B b a 2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop x+1/2,-y+1/2,z -symop -x+1/2,y+1/2,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 41 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' A 2 -2ab (z,x,y)' -symbol xHM 'B 2 c b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,-y+1/2,z+1/2 -symop x,y+1/2,-z+1/2 -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 41 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' A 2 -2ab (z,y,-x)' -symbol xHM 'C 2 c b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,y+1/2,-z+1/2 -symop x,-y+1/2,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 41 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' A 2 -2ab (y,z,x)' -symbol xHM 'C c 2 a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x+1/2,y,-z+1/2 -symop -x+1/2,y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 41 -basisop -x,z,y -symbol ccp4 0 -symbol Hall ' A 2 -2ab (-x,z,y)' -symbol xHM 'A c 2 a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop -x+1/2,y,z+1/2 -symop x+1/2,y,-z+1/2 -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 42 -basisop x,y,z -symbol ccp4 42 -symbol Hall ' F 2 -2' -symbol xHM 'F m m 2' -symbol old 'F m m 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-F 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x,y,z -symop x,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 42 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' F 2 -2 (z,x,y)' -symbol xHM 'F 2 m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-F 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,-y,z -symop x,y,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 42 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' F 2 -2 (y,z,x)' -symbol xHM 'F m 2 m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-F 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x,y,-z -symop -x,y,z -cenop x,y,z -cenop x+1/2,y+1/2,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 43 -basisop x,y,z -symbol ccp4 43 -symbol Hall ' F 2 -2d' -symbol xHM 'F d d 2' -symbol old 'F d d 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-F 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/8; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/8; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x+1/4,y+1/4,z+1/4 -symop x+3/4,-y+3/4,z+1/4 -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 43 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' F 2 -2d (z,x,y)' -symbol xHM 'F 2 d d' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-F 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/8; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/8; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x+1/4,-y+1/4,z+1/4 -symop x+1/4,y+3/4,-z+3/4 -cenop x,y,z -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 43 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' F 2 -2d (y,z,x)' -symbol xHM 'F d 2 d' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-F 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x+1/4,y+1/4,-z+1/4 -symop -x+3/4,y+1/4,z+3/4 -cenop x,y,z -cenop x+1/2,y+1/2,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 44 -basisop x,y,z -symbol ccp4 44 -symbol Hall ' I 2 -2' -symbol xHM 'I m m 2' -symbol old 'I m m 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x,y,z -symop x,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 44 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' I 2 -2 (z,x,y)' -symbol xHM 'I 2 m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,-y,z -symop x,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 44 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' I 2 -2 (y,z,x)' -symbol xHM 'I m 2 m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x,y,-z -symop -x,y,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 45 -basisop x,y,z -symbol ccp4 45 -symbol Hall ' I 2 -2c' -symbol xHM 'I b a 2' -symbol old 'I b a 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x,y,z+1/2 -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 45 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' I 2 -2c (z,x,y)' -symbol xHM 'I 2 c b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x+1/2,-y,z -symop x+1/2,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 45 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' I 2 -2c (y,z,x)' -symbol xHM 'I c 2 a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x,y+1/2,-z -symop -x,y+1/2,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 46 -basisop x,y,z -symbol ccp4 46 -symbol Hall ' I 2 -2a' -symbol xHM 'I m a 2' -symbol old 'I m a 2' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop -x+1/2,y,z -symop x+1/2,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 46 -basisop y,-x,z -symbol ccp4 0 -symbol Hall ' I 2 -2a (y,-x,z)' -symbol xHM 'I b m 2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P 2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,-y,z -symop x,-y+1/2,z -symop -x,y+1/2,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 46 -basisop z,x,y -symbol ccp4 0 -symbol Hall ' I 2 -2a (z,x,y)' -symbol xHM 'I 2 m b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,-y+1/2,z -symop x,y+1/2,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 46 -basisop z,y,-x -symbol ccp4 0 -symbol Hall ' I 2 -2a (z,y,-x)' -symbol xHM 'I 2 c m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P -2 2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1; 0<=z<=1/4 -mapasu nonz 0<=x<1; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop x,-y,-z -symop x,y,-z+1/2 -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 46 -basisop y,z,x -symbol ccp4 0 -symbol Hall ' I 2 -2a (y,z,x)' -symbol xHM 'I c 2 m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop x,y,-z+1/2 -symop -x,y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 46 -basisop -x,z,y -symbol ccp4 0 -symbol Hall ' I 2 -2a (-x,z,y)' -symbol xHM 'I m 2 a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P -2 -2' 'mm2' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -x,y,-z -symop -x+1/2,y,z -symop x+1/2,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 47 -basisop x,y,z -symbol ccp4 47 -symbol Hall '-P 2 2' -symbol xHM 'P m m m' -symbol old 'P 2/m 2/m 2/m' 'P m m m' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -symop -x,-y,-z -symop x,y,-z -symop -x,y,z -symop x,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 48 -basisop x-1/4,y-1/4,z-1/4 -symbol ccp4 48 -symbol Hall '-P 2ab 2bc (x-1/4,y-1/4,z-1/4)' -symbol xHM 'P n n n :1' -symbol old 'P 2/n 2/n 2/n' 'P n n n' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -symop -x+1/2,-y+1/2,-z+1/2 -symop x+1/2,y+1/2,-z+1/2 -symop -x+1/2,y+1/2,z+1/2 -symop x+1/2,-y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 48 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 2ab 2bc' -symbol xHM 'P n n n :2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z -symop x,-y+1/2,-z+1/2 -symop -x+1/2,y,-z+1/2 -symop -x,-y,-z -symop x+1/2,y+1/2,-z -symop -x,y+1/2,z+1/2 -symop x+1/2,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 49 -basisop x,y,z -symbol ccp4 49 -symbol Hall '-P 2 2c' -symbol xHM 'P c c m' -symbol old 'P 2/c 2/c 2/m' 'P c c m' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z+1/2 -symop -x,y,-z+1/2 -symop -x,-y,-z -symop x,y,-z -symop -x,y,z+1/2 -symop x,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 49 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2 2c (z,x,y)' -symbol xHM 'P m a a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x+1/2,y,-z -symop -x+1/2,-y,z -symop -x,-y,-z -symop -x,y,z -symop x+1/2,-y,z -symop x+1/2,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 49 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2 2c (y,z,x)' -symbol xHM 'P b m b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x,-y+1/2,z -symop x,-y+1/2,-z -symop -x,-y,-z -symop x,-y,z -symop x,y+1/2,-z -symop -x,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 50 -basisop x-1/4,y-1/4,z -symbol ccp4 50 -symbol Hall '-P 2ab 2b (x-1/4,y-1/4,z)' -symbol xHM 'P b a n :1' -symbol old 'P 2/b 2/a 2/n' 'P b a n' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -symop -x+1/2,-y+1/2,-z -symop x+1/2,y+1/2,-z -symop -x+1/2,y+1/2,z -symop x+1/2,-y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 50 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 2ab 2b' -symbol xHM 'P b a n :2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z -symop x,-y+1/2,-z -symop -x+1/2,y,-z -symop -x,-y,-z -symop x+1/2,y+1/2,-z -symop -x,y+1/2,z -symop x+1/2,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 50 -basisop z,x-1/4,y-1/4 -symbol ccp4 0 -symbol Hall '-P 2ab 2b (z,x-1/4,y-1/4)' -symbol xHM 'P n c b :1' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x,y,-z -symop -x,-y,z -symop -x,-y+1/2,-z+1/2 -symop -x,y+1/2,z+1/2 -symop x,-y+1/2,z+1/2 -symop x,y+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 50 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2ab 2b (z,x,y)' -symbol xHM 'P n c b :2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z+1/2 -symop -x,y,-z+1/2 -symop -x,-y+1/2,z -symop -x,-y,-z -symop -x,y+1/2,z+1/2 -symop x,-y,z+1/2 -symop x,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 50 -basisop y-1/4,z,x-1/4 -symbol ccp4 0 -symbol Hall '-P 2ab 2b (y-1/4,z,x-1/4)' -symbol xHM 'P c n a :1' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x,-y,z -symop x,-y,-z -symop -x+1/2,-y,-z+1/2 -symop x+1/2,-y,z+1/2 -symop x+1/2,y,-z+1/2 -symop -x+1/2,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 50 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2ab 2b (y,z,x)' -symbol xHM 'P c n a :2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z+1/2 -symop -x+1/2,-y,z -symop x,-y,-z+1/2 -symop -x,-y,-z -symop x+1/2,-y,z+1/2 -symop x+1/2,y,-z -symop -x,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 51 -basisop x,y,z -symbol ccp4 51 -symbol Hall '-P 2a 2a' -symbol xHM 'P m m a' -symbol old 'P 21/m 2/m 2/a' 'P m m a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z -symop x+1/2,-y,-z -symop -x,y,-z -symop -x,-y,-z -symop x+1/2,y,-z -symop -x+1/2,y,z -symop x,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 51 -basisop y,-x,z -symbol ccp4 0 -symbol Hall '-P 2a 2a (y,-x,z)' -symbol xHM 'P m m b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z -symop -x,y+1/2,-z -symop x,-y,-z -symop -x,-y,-z -symop x,y+1/2,-z -symop x,-y+1/2,z -symop -x,y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 51 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2a 2a (z,x,y)' -symbol xHM 'P b m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z -symop -x,y+1/2,-z -symop -x,-y,z -symop -x,-y,-z -symop -x,y+1/2,z -symop x,-y+1/2,z -symop x,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 51 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-P 2a 2a (z,y,-x)' -symbol xHM 'P c m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z+1/2 -symop -x,-y,z+1/2 -symop -x,y,-z -symop -x,-y,-z -symop -x,y,z+1/2 -symop x,y,-z+1/2 -symop x,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 51 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2a 2a (y,z,x)' -symbol xHM 'P m c m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z+1/2 -symop -x,-y,z+1/2 -symop x,-y,-z -symop -x,-y,-z -symop x,-y,z+1/2 -symop x,y,-z+1/2 -symop -x,y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 51 -basisop -x,z,y -symbol ccp4 0 -symbol Hall '-P 2a 2a (-x,z,y)' -symbol xHM 'P m a m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z -symop x+1/2,-y,-z -symop -x,-y,z -symop -x,-y,-z -symop x+1/2,-y,z -symop -x+1/2,y,z -symop x,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 52 -basisop x,y,z -symbol ccp4 52 -symbol Hall '-P 2a 2bc' -symbol xHM 'P n n a' -symbol old 'P 2/n 21/n 2/a' 'P n n a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z -symop x,-y+1/2,-z+1/2 -symop -x+1/2,y+1/2,-z+1/2 -symop -x,-y,-z -symop x+1/2,y,-z -symop -x,y+1/2,z+1/2 -symop x+1/2,-y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 52 -basisop y,-x,z -symbol ccp4 0 -symbol Hall '-P 2a 2bc (y,-x,z)' -symbol xHM 'P n n b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z -symop -x+1/2,y,-z+1/2 -symop x+1/2,-y+1/2,-z+1/2 -symop -x,-y,-z -symop x,y+1/2,-z -symop x+1/2,-y,z+1/2 -symop -x+1/2,y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 52 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2a 2bc (z,x,y)' -symbol xHM 'P b n n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z -symop -x+1/2,y,-z+1/2 -symop -x+1/2,-y+1/2,z+1/2 -symop -x,-y,-z -symop -x,y+1/2,z -symop x+1/2,-y,z+1/2 -symop x+1/2,y+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 52 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-P 2a 2bc (z,y,-x)' -symbol xHM 'P c n n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z+1/2 -symop -x+1/2,-y+1/2,z -symop -x+1/2,y+1/2,-z+1/2 -symop -x,-y,-z -symop -x,y,z+1/2 -symop x+1/2,y+1/2,-z -symop x+1/2,-y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 52 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2a 2bc (y,z,x)' -symbol xHM 'P n c n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z+1/2 -symop -x+1/2,-y+1/2,z -symop x+1/2,-y+1/2,-z+1/2 -symop -x,-y,-z -symop x,-y,z+1/2 -symop x+1/2,y+1/2,-z -symop -x+1/2,y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 52 -basisop -x,z,y -symbol ccp4 0 -symbol Hall '-P 2a 2bc (-x,z,y)' -symbol xHM 'P n a n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z -symop x,-y+1/2,-z+1/2 -symop -x+1/2,-y+1/2,z+1/2 -symop -x,-y,-z -symop x+1/2,-y,z -symop -x,y+1/2,z+1/2 -symop x+1/2,y+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 53 -basisop x,y,z -symbol ccp4 53 -symbol Hall '-P 2ac 2' -symbol xHM 'P m n a' -symbol old 'P 2/m 2/n 21/a' 'P m n a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z+1/2 -symop x,-y,-z -symop -x+1/2,y,-z+1/2 -symop -x,-y,-z -symop x+1/2,y,-z+1/2 -symop -x,y,z -symop x+1/2,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 53 -basisop y,-x,z -symbol ccp4 0 -symbol Hall '-P 2ac 2 (y,-x,z)' -symbol xHM 'P n m b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z+1/2 -symop -x,y,-z -symop x,-y+1/2,-z+1/2 -symop -x,-y,-z -symop x,y+1/2,-z+1/2 -symop x,-y,z -symop -x,y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 53 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2ac 2 (z,x,y)' -symbol xHM 'P b m n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y+1/2,-z -symop -x,y,-z -symop -x+1/2,-y+1/2,z -symop -x,-y,-z -symop -x+1/2,y+1/2,z -symop x,-y,z -symop x+1/2,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 53 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-P 2ac 2 (z,y,-x)' -symbol xHM 'P c n m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/4; 0<=y<1; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y,-z+1/2 -symop -x,-y,z -symop -x+1/2,y,-z+1/2 -symop -x,-y,-z -symop -x+1/2,y,z+1/2 -symop x,y,-z -symop x+1/2,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 53 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2ac 2 (y,z,x)' -symbol xHM 'P n c m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y+1/2,-z+1/2 -symop -x,-y,z -symop x,-y+1/2,-z+1/2 -symop -x,-y,-z -symop x,-y+1/2,z+1/2 -symop x,y,-z -symop -x,y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 53 -basisop -x,z,y -symbol ccp4 0 -symbol Hall '-P 2ac 2 (-x,z,y)' -symbol xHM 'P m a n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y+1/2,-z -symop x,-y,-z -symop -x+1/2,-y+1/2,z -symop -x,-y,-z -symop x+1/2,-y+1/2,z -symop -x,y,z -symop x+1/2,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 54 -basisop x,y,z -symbol ccp4 54 -symbol Hall '-P 2a 2ac' -symbol xHM 'P c c a' -symbol old 'P 21/c 2/c 2/a' 'P c c a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z -symop x+1/2,-y,-z+1/2 -symop -x,y,-z+1/2 -symop -x,-y,-z -symop x+1/2,y,-z -symop -x+1/2,y,z+1/2 -symop x,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 54 -basisop y,-x,z -symbol ccp4 0 -symbol Hall '-P 2a 2ac (y,-x,z)' -symbol xHM 'P c c b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z -symop -x,y+1/2,-z+1/2 -symop x,-y,-z+1/2 -symop -x,-y,-z -symop x,y+1/2,-z -symop x,-y+1/2,z+1/2 -symop -x,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 54 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2a 2ac (z,x,y)' -symbol xHM 'P b a a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z -symop -x+1/2,y+1/2,-z -symop -x+1/2,-y,z -symop -x,-y,-z -symop -x,y+1/2,z -symop x+1/2,-y+1/2,z -symop x+1/2,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 54 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-P 2a 2ac (z,y,-x)' -symbol xHM 'P c a a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z+1/2 -symop -x+1/2,-y,z+1/2 -symop -x+1/2,y,-z -symop -x,-y,-z -symop -x,y,z+1/2 -symop x+1/2,y,-z+1/2 -symop x+1/2,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 54 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2a 2ac (y,z,x)' -symbol xHM 'P b c b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z+1/2 -symop -x,-y+1/2,z+1/2 -symop x,-y+1/2,-z -symop -x,-y,-z -symop x,-y,z+1/2 -symop x,y+1/2,-z+1/2 -symop -x,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 54 -basisop -x,z,y -symbol ccp4 0 -symbol Hall '-P 2a 2ac (-x,z,y)' -symbol xHM 'P b a b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z -symop x+1/2,-y+1/2,-z -symop -x,-y+1/2,z -symop -x,-y,-z -symop x+1/2,-y,z -symop -x+1/2,y+1/2,z -symop x,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 55 -basisop x,y,z -symbol ccp4 55 -symbol Hall '-P 2 2ab' -symbol xHM 'P b a m' -symbol old 'P 21/b 21/a 2/m' 'P b a m' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x+1/2,-y+1/2,-z -symop -x+1/2,y+1/2,-z -symop -x,-y,-z -symop x,y,-z -symop -x+1/2,y+1/2,z -symop x+1/2,-y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 55 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2 2ab (z,x,y)' -symbol xHM 'P m c b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x,y+1/2,-z+1/2 -symop -x,-y+1/2,z+1/2 -symop -x,-y,-z -symop -x,y,z -symop x,-y+1/2,z+1/2 -symop x,y+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 55 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2 2ab (y,z,x)' -symbol xHM 'P c m a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x+1/2,-y,z+1/2 -symop x+1/2,-y,-z+1/2 -symop -x,-y,-z -symop x,-y,z -symop x+1/2,y,-z+1/2 -symop -x+1/2,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 56 -basisop x,y,z -symbol ccp4 56 -symbol Hall '-P 2ab 2ac' -symbol xHM 'P c c n' -symbol old 'P 21/c 21/c 2/n' 'P c c n' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z -symop x+1/2,-y,-z+1/2 -symop -x,y+1/2,-z+1/2 -symop -x,-y,-z -symop x+1/2,y+1/2,-z -symop -x+1/2,y,z+1/2 -symop x,-y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 56 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2ab 2ac (z,x,y)' -symbol xHM 'P n a a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z+1/2 -symop -x+1/2,y+1/2,-z -symop -x+1/2,-y,z+1/2 -symop -x,-y,-z -symop -x,y+1/2,z+1/2 -symop x+1/2,-y+1/2,z -symop x+1/2,y,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 56 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2ab 2ac (y,z,x)' -symbol xHM 'P b n b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z+1/2 -symop -x,-y+1/2,z+1/2 -symop x+1/2,-y+1/2,-z -symop -x,-y,-z -symop x+1/2,-y,z+1/2 -symop x,y+1/2,-z+1/2 -symop -x+1/2,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 57 -basisop x,y,z -symbol ccp4 57 -symbol Hall '-P 2c 2b' -symbol xHM 'P b c m' -symbol old 'P 2/b 21/c 21/m' 'P b c m' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<=1/4 -mapasu nonz 0<=x<1; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z+1/2 -symop x,-y+1/2,-z -symop -x,y+1/2,-z+1/2 -symop -x,-y,-z -symop x,y,-z+1/2 -symop -x,y+1/2,z -symop x,-y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 57 -basisop y,-x,z -symbol ccp4 0 -symbol Hall '-P 2c 2b (y,-x,z)' -symbol xHM 'P c a m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/4; 0<=y<1; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z+1/2 -symop -x+1/2,y,-z -symop x+1/2,-y,-z+1/2 -symop -x,-y,-z -symop x,y,-z+1/2 -symop x+1/2,-y,z -symop -x+1/2,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 57 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2c 2b (z,x,y)' -symbol xHM 'P m c a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y,-z -symop -x,y,-z+1/2 -symop -x+1/2,-y,z+1/2 -symop -x,-y,-z -symop -x+1/2,y,z -symop x,-y,z+1/2 -symop x+1/2,y,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 57 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-P 2c 2b (z,y,-x)' -symbol xHM 'P m a b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y,-z -symop -x,-y+1/2,z -symop -x+1/2,y+1/2,-z -symop -x,-y,-z -symop -x+1/2,y,z -symop x,y+1/2,-z -symop x+1/2,-y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 57 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2c 2b (y,z,x)' -symbol xHM 'P b m a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y+1/2,-z -symop -x+1/2,-y,z -symop x+1/2,-y+1/2,-z -symop -x,-y,-z -symop x,-y+1/2,z -symop x+1/2,y,-z -symop -x+1/2,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 57 -basisop -x,z,y -symbol ccp4 0 -symbol Hall '-P 2c 2b (-x,z,y)' -symbol xHM 'P c m b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y+1/2,-z -symop x,-y,-z+1/2 -symop -x,-y+1/2,z+1/2 -symop -x,-y,-z -symop x,-y+1/2,z -symop -x,y,z+1/2 -symop x,y+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 58 -basisop x,y,z -symbol ccp4 58 -symbol Hall '-P 2 2n' -symbol xHM 'P n n m' -symbol old 'P 21/n 21/n 2/m' 'P n n m' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x+1/2,-y+1/2,-z+1/2 -symop -x+1/2,y+1/2,-z+1/2 -symop -x,-y,-z -symop x,y,-z -symop -x+1/2,y+1/2,z+1/2 -symop x+1/2,-y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 58 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2 2n (z,x,y)' -symbol xHM 'P m n n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x+1/2,y+1/2,-z+1/2 -symop -x+1/2,-y+1/2,z+1/2 -symop -x,-y,-z -symop -x,y,z -symop x+1/2,-y+1/2,z+1/2 -symop x+1/2,y+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 58 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2 2n (y,z,x)' -symbol xHM 'P n m n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x+1/2,-y+1/2,z+1/2 -symop x+1/2,-y+1/2,-z+1/2 -symop -x,-y,-z -symop x,-y,z -symop x+1/2,y+1/2,-z+1/2 -symop -x+1/2,y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 59 -basisop x-1/4,y-1/4,z -symbol ccp4 59 -symbol Hall '-P 2ab 2a (x-1/4,y-1/4,z)' -symbol xHM 'P m m n :1' -symbol old 'P 21/m 21/m 2/n' 'P m m n' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x+1/2,-y+1/2,-z -symop -x+1/2,y+1/2,-z -symop -x+1/2,-y+1/2,-z -symop x+1/2,y+1/2,-z -symop -x,y,z -symop x,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 59 -basisop x,y,z -symbol ccp4 1059 -symbol Hall '-P 2ab 2a' -symbol xHM 'P m m n :2' -symbol old 'P 21/m 21/m 2/n a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z -symop x+1/2,-y,-z -symop -x,y+1/2,-z -symop -x,-y,-z -symop x+1/2,y+1/2,-z -symop -x+1/2,y,z -symop x,-y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 59 -basisop z,x-1/4,y-1/4 -symbol ccp4 0 -symbol Hall '-P 2ab 2a (z,x-1/4,y-1/4)' -symbol xHM 'P n m m :1' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x,y+1/2,-z+1/2 -symop -x,-y+1/2,z+1/2 -symop -x,-y+1/2,-z+1/2 -symop -x,y+1/2,z+1/2 -symop x,-y,z -symop x,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 59 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2ab 2a (z,x,y)' -symbol xHM 'P n m m :2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z+1/2 -symop -x,y+1/2,-z -symop -x,-y,z+1/2 -symop -x,-y,-z -symop -x,y+1/2,z+1/2 -symop x,-y+1/2,z -symop x,y,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 59 -basisop y-1/4,z,x-1/4 -symbol ccp4 0 -symbol Hall '-P 2ab 2a (y-1/4,z,x-1/4)' -symbol xHM 'P m n m :1' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x+1/2,-y,z+1/2 -symop x+1/2,-y,-z+1/2 -symop -x+1/2,-y,-z+1/2 -symop x+1/2,-y,z+1/2 -symop x,y,-z -symop -x,y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 59 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2ab 2a (y,z,x)' -symbol xHM 'P m n m :2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z+1/2 -symop -x,-y,z+1/2 -symop x+1/2,-y,-z -symop -x,-y,-z -symop x+1/2,-y,z+1/2 -symop x,y,-z+1/2 -symop -x+1/2,y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 60 -basisop x,y,z -symbol ccp4 60 -symbol Hall '-P 2n 2ab' -symbol xHM 'P b c n' -symbol old 'P 21/b 2/c 21/n' 'P b c n' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z+1/2 -symop x+1/2,-y+1/2,-z -symop -x,y,-z+1/2 -symop -x,-y,-z -symop x+1/2,y+1/2,-z+1/2 -symop -x+1/2,y+1/2,z -symop x,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 60 -basisop y,-x,z -symbol ccp4 0 -symbol Hall '-P 2n 2ab (y,-x,z)' -symbol xHM 'P c a n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z+1/2 -symop -x+1/2,y+1/2,-z -symop x,-y,-z+1/2 -symop -x,-y,-z -symop x+1/2,y+1/2,-z+1/2 -symop x+1/2,-y+1/2,z -symop -x,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 60 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2n 2ab (z,x,y)' -symbol xHM 'P n c a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y+1/2,-z+1/2 -symop -x,y+1/2,-z+1/2 -symop -x+1/2,-y,z -symop -x,-y,-z -symop -x+1/2,y+1/2,z+1/2 -symop x,-y+1/2,z+1/2 -symop x+1/2,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 60 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-P 2n 2ab (z,y,-x)' -symbol xHM 'P n a b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y+1/2,-z+1/2 -symop -x,-y+1/2,z+1/2 -symop -x+1/2,y,-z -symop -x,-y,-z -symop -x+1/2,y+1/2,z+1/2 -symop x,y+1/2,-z+1/2 -symop x+1/2,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 60 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2n 2ab (y,z,x)' -symbol xHM 'P b n a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y+1/2,-z+1/2 -symop -x+1/2,-y,z+1/2 -symop x,-y+1/2,-z -symop -x,-y,-z -symop x+1/2,-y+1/2,z+1/2 -symop x+1/2,y,-z+1/2 -symop -x,y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 60 -basisop -x,z,y -symbol ccp4 0 -symbol Hall '-P 2n 2ab (-x,z,y)' -symbol xHM 'P c n b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y+1/2,-z+1/2 -symop x+1/2,-y,-z+1/2 -symop -x,-y+1/2,z -symop -x,-y,-z -symop x+1/2,-y+1/2,z+1/2 -symop -x+1/2,y,z+1/2 -symop x,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 61 -basisop x,y,z -symbol ccp4 61 -symbol Hall '-P 2ac 2ab' -symbol xHM 'P b c a' -symbol old 'P 21/b 21/c 21/a' 'P b c a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z+1/2 -symop x+1/2,-y+1/2,-z -symop -x,y+1/2,-z+1/2 -symop -x,-y,-z -symop x+1/2,y,-z+1/2 -symop -x+1/2,y+1/2,z -symop x,-y+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 61 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-P 2ac 2ab (z,y,-x)' -symbol xHM 'P c a b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y,-z+1/2 -symop -x,-y+1/2,z+1/2 -symop -x+1/2,y+1/2,-z -symop -x,-y,-z -symop -x+1/2,y,z+1/2 -symop x,y+1/2,-z+1/2 -symop x+1/2,-y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 62 -basisop x,y,z -symbol ccp4 62 -symbol Hall '-P 2ac 2n' -symbol xHM 'P n m a' -symbol old 'P 21/n 21/m 21/a' 'P n m a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z+1/2 -symop x+1/2,-y+1/2,-z+1/2 -symop -x,y+1/2,-z -symop -x,-y,-z -symop x+1/2,y,-z+1/2 -symop -x+1/2,y+1/2,z+1/2 -symop x,-y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 62 -basisop y,-x,z -symbol ccp4 0 -symbol Hall '-P 2ac 2n (y,-x,z)' -symbol xHM 'P m n b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z+1/2 -symop -x+1/2,y+1/2,-z+1/2 -symop x+1/2,-y,-z -symop -x,-y,-z -symop x,y+1/2,-z+1/2 -symop x+1/2,-y+1/2,z+1/2 -symop -x+1/2,y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 62 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-P 2ac 2n (z,x,y)' -symbol xHM 'P b n m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<=1/4 -mapasu nonz 0<=x<1; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y+1/2,-z -symop -x+1/2,y+1/2,-z+1/2 -symop -x,-y,z+1/2 -symop -x,-y,-z -symop -x+1/2,y+1/2,z -symop x+1/2,-y+1/2,z+1/2 -symop x,y,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 62 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-P 2ac 2n (z,y,-x)' -symbol xHM 'P c m n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y,-z+1/2 -symop -x+1/2,-y+1/2,z+1/2 -symop -x,y+1/2,-z -symop -x,-y,-z -symop -x+1/2,y,z+1/2 -symop x+1/2,y+1/2,-z+1/2 -symop x,-y+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 62 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-P 2ac 2n (y,z,x)' -symbol xHM 'P m c n' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y+1/2,-z+1/2 -symop -x+1/2,-y+1/2,z+1/2 -symop x+1/2,-y,-z -symop -x,-y,-z -symop x,-y+1/2,z+1/2 -symop x+1/2,y+1/2,-z+1/2 -symop -x+1/2,y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 62 -basisop -x,z,y -symbol ccp4 0 -symbol Hall '-P 2ac 2n (-x,z,y)' -symbol xHM 'P n a m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1; 0<=z<=1/4 -mapasu nonz 0<=x<1; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y+1/2,-z -symop x+1/2,-y+1/2,-z+1/2 -symop -x,-y,z+1/2 -symop -x,-y,-z -symop x+1/2,-y+1/2,z -symop -x+1/2,y+1/2,z+1/2 -symop x,y,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 63 -basisop x,y,z -symbol ccp4 63 -symbol Hall '-C 2c 2' -symbol xHM 'C m c m' -symbol old 'C 2/m 2/c 21/m' 'C m c m' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z+1/2 -symop x,-y,-z -symop -x,y,-z+1/2 -symop -x,-y,-z -symop x,y,-z+1/2 -symop -x,y,z -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 63 -basisop y,-x,z -symbol ccp4 0 -symbol Hall '-C 2c 2 (y,-x,z)' -symbol xHM 'C c m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z+1/2 -symop -x,y,-z -symop x,-y,-z+1/2 -symop -x,-y,-z -symop x,y,-z+1/2 -symop x,-y,z -symop -x,y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 63 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-C 2c 2 (z,x,y)' -symbol xHM 'A m m a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y,-z -symop -x,y,-z -symop -x+1/2,-y,z -symop -x,-y,-z -symop -x+1/2,y,z -symop x,-y,z -symop x+1/2,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 63 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-C 2c 2 (z,y,-x)' -symbol xHM 'A m a m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y,-z -symop -x,-y,z -symop -x+1/2,y,-z -symop -x,-y,-z -symop -x+1/2,y,z -symop x,y,-z -symop x+1/2,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 63 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-C 2c 2 (y,z,x)' -symbol xHM 'B b m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y+1/2,-z -symop -x,-y,z -symop x,-y+1/2,-z -symop -x,-y,-z -symop x,-y+1/2,z -symop x,y,-z -symop -x,y+1/2,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 63 -basisop -x,z,y -symbol ccp4 0 -symbol Hall '-C 2c 2 (-x,z,y)' -symbol xHM 'B m m b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y+1/2,-z -symop x,-y,-z -symop -x,-y+1/2,z -symop -x,-y,-z -symop x,-y+1/2,z -symop -x,y,z -symop x,y+1/2,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 64 -basisop x,y,z -symbol ccp4 64 -symbol Hall '-C 2ac 2' -symbol xHM 'C m c a' -symbol old 'C 2/m 2/c 21/a' 'C m c a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z+1/2 -symop x,-y,-z -symop -x+1/2,y,-z+1/2 -symop -x,-y,-z -symop x+1/2,y,-z+1/2 -symop -x,y,z -symop x+1/2,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 64 -basisop y,-x,z -symbol ccp4 0 -symbol Hall '-C 2ac 2 (y,-x,z)' -symbol xHM 'C c m b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z+1/2 -symop -x,y,-z -symop x,-y+1/2,-z+1/2 -symop -x,-y,-z -symop x,y+1/2,-z+1/2 -symop x,-y,z -symop -x,y+1/2,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 64 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-C 2ac 2 (z,x,y)' -symbol xHM 'A b m a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y+1/2,-z -symop -x,y,-z -symop -x+1/2,-y+1/2,z -symop -x,-y,-z -symop -x+1/2,y+1/2,z -symop x,-y,z -symop x+1/2,y+1/2,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 64 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-C 2ac 2 (z,y,-x)' -symbol xHM 'A c a m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/4 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x+1/2,-y,-z+1/2 -symop -x,-y,z -symop -x+1/2,y,-z+1/2 -symop -x,-y,-z -symop -x+1/2,y,z+1/2 -symop x,y,-z -symop x+1/2,-y,z+1/2 -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 64 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-C 2ac 2 (y,z,x)' -symbol xHM 'B b c m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y+1/2,-z+1/2 -symop -x,-y,z -symop x,-y+1/2,-z+1/2 -symop -x,-y,-z -symop x,-y+1/2,z+1/2 -symop x,y,-z -symop -x,y+1/2,z+1/2 -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 64 -basisop -x,z,y -symbol ccp4 0 -symbol Hall '-C 2ac 2 (-x,z,y)' -symbol xHM 'B m a b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y+1/2,-z -symop x,-y,-z -symop -x+1/2,-y+1/2,z -symop -x,-y,-z -symop x+1/2,-y+1/2,z -symop -x,y,z -symop x+1/2,y+1/2,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 65 -basisop x,y,z -symbol ccp4 65 -symbol Hall '-C 2 2' -symbol xHM 'C m m m' -symbol old 'C 2/m 2/m 2/m' 'C m m m' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -symop -x,-y,-z -symop x,y,-z -symop -x,y,z -symop x,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 65 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-C 2 2 (z,x,y)' -symbol xHM 'A m m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x,y,-z -symop -x,-y,z -symop -x,-y,-z -symop -x,y,z -symop x,-y,z -symop x,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 65 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-C 2 2 (y,z,x)' -symbol xHM 'B m m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x,-y,z -symop x,-y,-z -symop -x,-y,-z -symop x,-y,z -symop x,y,-z -symop -x,y,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 66 -basisop x,y,z -symbol ccp4 66 -symbol Hall '-C 2 2c' -symbol xHM 'C c c m' -symbol old 'C 2/c 2/c 2/m' 'C c c m' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z+1/2 -symop -x,y,-z+1/2 -symop -x,-y,-z -symop x,y,-z -symop -x,y,z+1/2 -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 66 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-C 2 2c (z,x,y)' -symbol xHM 'A m a a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x+1/2,y,-z -symop -x+1/2,-y,z -symop -x,-y,-z -symop -x,y,z -symop x+1/2,-y,z -symop x+1/2,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 66 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-C 2 2c (y,z,x)' -symbol xHM 'B b m b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x,-y+1/2,z -symop x,-y+1/2,-z -symop -x,-y,-z -symop x,-y,z -symop x,y+1/2,-z -symop -x,y+1/2,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 67 -basisop x,y,z -symbol ccp4 67 -symbol Hall '-C 2a 2' -symbol xHM 'C m m a' -symbol old 'C 2/m 2/m 2/a' 'C m m a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z -symop x,-y,-z -symop -x+1/2,y,-z -symop -x,-y,-z -symop x+1/2,y,-z -symop -x,y,z -symop x+1/2,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 67 -basisop x+1/4,y+1/4,z -symbol ccp4 0 -symbol Hall '-C 2a 2 (x+1/4,y+1/4,z)' -symbol xHM 'C m m b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z -symop x,-y+1/2,-z -symop -x,y,-z -symop -x+1/2,-y+1/2,-z -symop x+1/2,y,-z -symop -x+1/2,y,z -symop x+1/2,-y+1/2,z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 67 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-C 2a 2 (z,x,y)' -symbol xHM 'A b m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z -symop -x,y,-z -symop -x,-y+1/2,z -symop -x,-y,-z -symop -x,y+1/2,z -symop x,-y,z -symop x,y+1/2,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 67 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-C 2a 2 (z,y,-x)' -symbol xHM 'A c m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z+1/2 -symop -x,-y,z -symop -x,y,-z+1/2 -symop -x,-y,-z -symop -x,y,z+1/2 -symop x,y,-z -symop x,-y,z+1/2 -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 67 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-C 2a 2 (y,z,x)' -symbol xHM 'B m c m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z+1/2 -symop -x,-y,z -symop x,-y,-z+1/2 -symop -x,-y,-z -symop x,-y,z+1/2 -symop x,y,-z -symop -x,y,z+1/2 -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 67 -basisop -x,z,y -symbol ccp4 0 -symbol Hall '-C 2a 2 (-x,z,y)' -symbol xHM 'B m a m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/4; 0<=y<=1/2; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z -symop x,-y,-z -symop -x+1/2,-y,z -symop -x,-y,-z -symop x+1/2,-y,z -symop -x,y,z -symop x+1/2,y,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 68 -basisop x-1/2,y-1/4,z+1/4 -symbol ccp4 68 -symbol Hall '-C 2a 2ac (x-1/2,y-1/4,z+1/4)' -symbol xHM 'C c c a :1' -symbol old 'C c c a' 'C 2/c 2/c 2/a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z -symop x+1/2,-y+1/2,-z -symop -x,y,-z -symop -x,-y+1/2,-z+1/2 -symop x+1/2,y,-z+1/2 -symop -x+1/2,y,z+1/2 -symop x,-y+1/2,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 68 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-C 2a 2ac' -symbol xHM 'C c c a :2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z -symop x+1/2,-y,-z+1/2 -symop -x,y,-z+1/2 -symop -x,-y,-z -symop x+1/2,y,-z -symop -x+1/2,y,z+1/2 -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 68 -basisop x-1/2,y-1/4,z+1/4 -symbol ccp4 0 -symbol Hall '-C 2a 2ac (x-1/2,y-1/4,z+1/4)' -symbol xHM 'C c c b :1' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z -symop x+1/2,-y+1/2,-z -symop -x,y,-z -symop -x,-y+1/2,-z+1/2 -symop x+1/2,y,-z+1/2 -symop -x+1/2,y,z+1/2 -symop x,-y+1/2,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 68 -basisop x-1/4,y-1/4,z -symbol ccp4 0 -symbol Hall '-C 2a 2ac (x-1/4,y-1/4,z)' -symbol xHM 'C c c b :2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z -symop x+1/2,-y+1/2,-z+1/2 -symop -x+1/2,y,-z+1/2 -symop -x+1/2,-y+1/2,-z -symop x+1/2,y,-z -symop -x,y,z+1/2 -symop x,-y+1/2,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 68 -basisop z+1/4,x-1/2,y-1/4 -symbol ccp4 0 -symbol Hall '-C 2a 2ac (z+1/4,x-1/2,y-1/4)' -symbol xHM 'A b a a :1' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z+1/2 -symop -x,y+1/2,-z+1/2 -symop -x,-y,z -symop -x+1/2,-y,-z+1/2 -symop -x+1/2,y+1/2,z -symop x+1/2,-y+1/2,z -symop x+1/2,y,-z+1/2 -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 68 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-C 2a 2ac (z,x,y)' -symbol xHM 'A b a a :2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z -symop -x+1/2,y+1/2,-z -symop -x+1/2,-y,z -symop -x,-y,-z -symop -x,y+1/2,z -symop x+1/2,-y+1/2,z -symop x+1/2,y,-z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 68 -basisop z+1/4,x-1/2,y-1/4 -symbol ccp4 0 -symbol Hall '-C 2a 2ac (z+1/4,x-1/2,y-1/4)' -symbol xHM 'A c a a :1' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z+1/2 -symop -x,y+1/2,-z+1/2 -symop -x,-y,z -symop -x+1/2,-y,-z+1/2 -symop -x+1/2,y+1/2,z -symop x+1/2,-y+1/2,z -symop x+1/2,y,-z+1/2 -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 68 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-C 2a 2ac (z,y,-x)' -symbol xHM 'A c a a :2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-A 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z+1/2 -symop -x+1/2,-y,z+1/2 -symop -x+1/2,y,-z -symop -x,-y,-z -symop -x,y,z+1/2 -symop x+1/2,y,-z+1/2 -symop x+1/2,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 68 -basisop y-1/4,z+1/4,x-1/2 -symbol ccp4 0 -symbol Hall '-C 2a 2ac (y-1/4,z+1/4,x-1/2)' -symbol xHM 'B b c b :1' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z+1/2 -symop -x+1/2,-y,z+1/2 -symop x,-y,-z -symop -x+1/2,-y+1/2,-z -symop x,-y+1/2,z+1/2 -symop x,y+1/2,-z+1/2 -symop -x+1/2,y+1/2,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 68 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-C 2a 2ac (y,z,x)' -symbol xHM 'B b c b :2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z+1/2 -symop -x,-y+1/2,z+1/2 -symop x,-y+1/2,-z -symop -x,-y,-z -symop x,-y,z+1/2 -symop x,y+1/2,-z+1/2 -symop -x,y+1/2,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 68 -basisop y-1/4,z+1/4,x-1/2 -symbol ccp4 0 -symbol Hall '-C 2a 2ac (y-1/4,z+1/4,x-1/2)' -symbol xHM 'B b a b :1' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z+1/2 -symop -x+1/2,-y,z+1/2 -symop x,-y,-z -symop -x+1/2,-y+1/2,-z -symop x,-y+1/2,z+1/2 -symop x,y+1/2,-z+1/2 -symop -x+1/2,y+1/2,z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 68 -basisop -x,z,y -symbol ccp4 0 -symbol Hall '-C 2a 2ac (-x,z,y)' -symbol xHM 'B b a b :2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-B 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z -symop x+1/2,-y+1/2,-z -symop -x,-y+1/2,z -symop -x,-y,-z -symop x+1/2,-y,z -symop -x+1/2,y+1/2,z -symop x,y+1/2,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 69 -basisop x,y,z -symbol ccp4 69 -symbol Hall '-F 2 2' -symbol xHM 'F m m m' -symbol old 'F 2/m 2/m 2/m' 'F m m m' -symbol laue '-P 2 2' 'mmm' -symbol patt '-F 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -symop -x,-y,-z -symop x,y,-z -symop -x,y,z -symop x,-y,z -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 70 -basisop x+1/8,y+1/8,z+1/8 -symbol ccp4 70 -symbol Hall '-F 2uv 2vw (x+1/8,y+1/8,z+1/8)' -symbol xHM 'F d d d :1' -symbol old 'F 2/d 2/d 2/d' 'F d d d' -symbol laue '-P 2 2' 'mmm' -symbol patt '-F 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/8; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/8; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z -symop x,-y+1/2,-z+1/2 -symop -x+1/2,y,-z+1/2 -symop -x+1/4,-y+1/4,-z+1/4 -symop x+3/4,y+3/4,-z+1/4 -symop -x+1/4,y+3/4,z+3/4 -symop x+3/4,-y+1/4,z+3/4 -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 70 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-F 2uv 2vw' -symbol xHM 'F d d d :2' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-F 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/8; 0<=z<1 -mapasu nonz 0<=x<=1/8; 1/8<=y<=3/8; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/4,-y+1/4,z -symop x,-y+1/4,-z+1/4 -symop -x+1/4,y,-z+1/4 -symop -x,-y,-z -symop x+3/4,y+3/4,-z -symop -x,y+3/4,z+3/4 -symop x+3/4,-y,z+3/4 -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 71 -basisop x,y,z -symbol ccp4 71 -symbol Hall '-I 2 2' -symbol xHM 'I m m m' -symbol old 'I 2/m 2/m 2/m' 'I m m m' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -symop -x,-y,-z -symop x,y,-z -symop -x,y,z -symop x,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 72 -basisop x,y,z -symbol ccp4 72 -symbol Hall '-I 2 2c' -symbol xHM 'I b a m' -symbol old 'I 2/b 2/a 2/m' 'I b a m' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z+1/2 -symop -x,y,-z+1/2 -symop -x,-y,-z -symop x,y,-z -symop -x,y,z+1/2 -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 72 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-I 2 2c (z,x,y)' -symbol xHM 'I m c b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z -symop -x+1/2,y,-z -symop -x+1/2,-y,z -symop -x,-y,-z -symop -x,y,z -symop x+1/2,-y,z -symop x+1/2,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 72 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-I 2 2c (y,z,x)' -symbol xHM 'I c m a' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z -symop -x,-y+1/2,z -symop x,-y+1/2,-z -symop -x,-y,-z -symop x,-y,z -symop x,y+1/2,-z -symop -x,y+1/2,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 73 -basisop x,y,z -symbol ccp4 73 -symbol Hall '-I 2b 2c' -symbol xHM 'I b c a' -symbol old 'I 21/b 21/c 21/a' 'I b c a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z -symop x,-y,-z+1/2 -symop -x,y+1/2,-z+1/2 -symop -x,-y,-z -symop x,y+1/2,-z -symop -x,y,z+1/2 -symop x,-y+1/2,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 73 -basisop x+1/4,y-1/4,z+1/4 -symbol ccp4 0 -symbol Hall '-I 2b 2c (x+1/4,y-1/4,z+1/4)' -symbol xHM 'I c a b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z -symop x,-y+1/2,-z -symop -x+1/2,y+1/2,-z -symop -x+1/2,-y+1/2,-z+1/2 -symop x,y+1/2,-z+1/2 -symop -x+1/2,y,z+1/2 -symop x,-y,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 74 -basisop x,y,z -symbol ccp4 74 -symbol Hall '-I 2b 2' -symbol xHM 'I m m a' -symbol old 'I 21/m 21/m 21/a' 'I m m a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y+1/2,z -symop x,-y,-z -symop -x,y+1/2,-z -symop -x,-y,-z -symop x,y+1/2,-z -symop -x,y,z -symop x,-y+1/2,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 74 -basisop x+1/4,y-1/4,z+1/4 -symbol ccp4 0 -symbol Hall '-I 2b 2 (x+1/4,y-1/4,z+1/4)' -symbol xHM 'I m m b' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y,z -symop x,-y+1/2,-z+1/2 -symop -x+1/2,y+1/2,-z+1/2 -symop -x+1/2,-y+1/2,-z+1/2 -symop x,y+1/2,-z+1/2 -symop -x+1/2,y,z -symop x,-y,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 74 -basisop z,x,y -symbol ccp4 0 -symbol Hall '-I 2b 2 (z,x,y)' -symbol xHM 'I b m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y,-z+1/2 -symop -x,y,-z -symop -x,-y,z+1/2 -symop -x,-y,-z -symop -x,y,z+1/2 -symop x,-y,z -symop x,y,-z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 74 -basisop z,y,-x -symbol ccp4 0 -symbol Hall '-I 2b 2 (z,y,-x)' -symbol xHM 'I c m m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/4 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop x,-y+1/2,-z -symop -x,-y,z -symop -x,y+1/2,-z -symop -x,-y,-z -symop -x,y+1/2,z -symop x,y,-z -symop x,-y+1/2,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 74 -basisop y,z,x -symbol ccp4 0 -symbol Hall '-I 2b 2 (y,z,x)' -symbol xHM 'I m c m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<=1/4 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,y,-z -symop -x,-y,z -symop x+1/2,-y,-z -symop -x,-y,-z -symop x+1/2,-y,z -symop x,y,-z -symop -x+1/2,y,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 74 -basisop -x,z,y -symbol ccp4 0 -symbol Hall '-I 2b 2 (-x,z,y)' -symbol xHM 'I m a m' -symbol old '' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp '-P 2 2' 'mmm' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,y,-z+1/2 -symop x,-y,-z -symop -x,-y,z+1/2 -symop -x,-y,-z -symop x,-y,z+1/2 -symop -x,y,z -symop x,y,-z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 75 -basisop x,y,z -symbol ccp4 75 -symbol Hall ' P 4' -symbol xHM 'P 4' -symbol old 'P 4' -symbol laue '-P 4' '4/m' -symbol patt '-P 4' '4/m' -symbol pgrp ' P 4' '4' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 76 -basisop x,y,z -symbol ccp4 76 -symbol Hall ' P 4w' -symbol xHM 'P 41' -symbol old 'P 41' -symbol laue '-P 4' '4/m' -symbol patt '-P 4' '4/m' -symbol pgrp ' P 4' '4' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<1/4 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z+1/4 -symop -x,-y,z+1/2 -symop y,-x,z+3/4 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 77 -basisop x,y,z -symbol ccp4 77 -symbol Hall ' P 4c' -symbol xHM 'P 42' -symbol old 'P 42' -symbol laue '-P 4' '4/m' -symbol patt '-P 4' '4/m' -symbol pgrp ' P 4' '4' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<=1/2; 0<=y<1; 0<=z<1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z+1/2 -symop -x,-y,z -symop y,-x,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 78 -basisop x,y,z -symbol ccp4 78 -symbol Hall ' P 4cw' -symbol xHM 'P 43' -symbol old 'P 43' -symbol laue '-P 4' '4/m' -symbol patt '-P 4' '4/m' -symbol pgrp ' P 4' '4' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<1/4 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z+3/4 -symop -x,-y,z+1/2 -symop y,-x,z+1/4 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 79 -basisop x,y,z -symbol ccp4 79 -symbol Hall ' I 4' -symbol xHM 'I 4' -symbol old 'I 4' -symbol laue '-P 4' '4/m' -symbol patt '-I 4' '4/m' -symbol pgrp ' P 4' '4' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 80 -basisop x,y,z -symbol ccp4 80 -symbol Hall ' I 4bw' -symbol xHM 'I 41' -symbol old 'I 41' -symbol laue '-P 4' '4/m' -symbol patt '-I 4' '4/m' -symbol pgrp ' P 4' '4' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<=1/2; 0<=y<1; 0<=z<1/4 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1/4 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x+1/2,z+1/4 -symop -x+1/2,-y+1/2,z+1/2 -symop y+1/2,-x,z+3/4 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 81 -basisop x,y,z -symbol ccp4 81 -symbol Hall ' P -4' -symbol xHM 'P -4' -symbol old 'P -4' -symbol laue '-P 4' '4/m' -symbol patt '-P 4' '4/m' -symbol pgrp ' P -4' '-4' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 82 -basisop x,y,z -symbol ccp4 82 -symbol Hall ' I -4' -symbol xHM 'I -4' -symbol old 'I -4' -symbol laue '-P 4' '4/m' -symbol patt '-I 4' '4/m' -symbol pgrp ' P -4' '-4' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 83 -basisop x,y,z -symbol ccp4 83 -symbol Hall '-P 4' -symbol xHM 'P 4/m' -symbol old 'P 4/m' -symbol laue '-P 4' '4/m' -symbol patt '-P 4' '4/m' -symbol pgrp '-P 4' '4/m' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop -x,-y,-z -symop y,-x,-z -symop x,y,-z -symop -y,x,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 84 -basisop x,y,z -symbol ccp4 84 -symbol Hall '-P 4c' -symbol xHM 'P 42/m' -symbol old 'P 42/m' -symbol laue '-P 4' '4/m' -symbol patt '-P 4' '4/m' -symbol pgrp '-P 4' '4/m' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z+1/2 -symop -x,-y,z -symop y,-x,z+1/2 -symop -x,-y,-z -symop y,-x,-z+1/2 -symop x,y,-z -symop -y,x,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 85 -basisop x-1/4,y+1/4,z -symbol ccp4 85 -symbol Hall '-P 4a (x-1/4,y+1/4,z)' -symbol xHM 'P 4/n :1' -symbol old 'P 4/n' -symbol laue '-P 4' '4/m' -symbol patt '-P 4' '4/m' -symbol pgrp '-P 4' '4/m' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/2,z -symop -x,-y,z -symop y+1/2,-x+1/2,z -symop -x+1/2,-y+1/2,-z -symop y,-x,-z -symop x+1/2,y+1/2,-z -symop -y,x,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 85 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 4a' -symbol xHM 'P 4/n :2' -symbol old '' -symbol laue '-P 4' '4/m' -symbol patt '-P 4' '4/m' -symbol pgrp '-P 4' '4/m' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x,z -symop -x+1/2,-y+1/2,z -symop y,-x+1/2,z -symop -x,-y,-z -symop y+1/2,-x,-z -symop x+1/2,y+1/2,-z -symop -y,x+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 86 -basisop x+1/4,y+1/4,z+1/4 -symbol ccp4 86 -symbol Hall '-P 4bc (x+1/4,y+1/4,z+1/4)' -symbol xHM 'P 42/n :1' -symbol old 'P 42/n' -symbol laue '-P 4' '4/m' -symbol patt '-P 4' '4/m' -symbol pgrp '-P 4' '4/m' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/2,z+1/2 -symop -x,-y,z -symop y+1/2,-x+1/2,z+1/2 -symop -x+1/2,-y+1/2,-z+1/2 -symop y,-x,-z -symop x+1/2,y+1/2,-z+1/2 -symop -y,x,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 86 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 4bc' -symbol xHM 'P 42/n :2' -symbol old '' -symbol laue '-P 4' '4/m' -symbol patt '-P 4' '4/m' -symbol pgrp '-P 4' '4/m' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x+1/2,z+1/2 -symop -x+1/2,-y+1/2,z -symop y+1/2,-x,z+1/2 -symop -x,-y,-z -symop y,-x+1/2,-z+1/2 -symop x+1/2,y+1/2,-z -symop -y+1/2,x,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 87 -basisop x,y,z -symbol ccp4 87 -symbol Hall '-I 4' -symbol xHM 'I 4/m' -symbol old 'I 4/m' -symbol laue '-P 4' '4/m' -symbol patt '-I 4' '4/m' -symbol pgrp '-P 4' '4/m' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop -x,-y,-z -symop y,-x,-z -symop x,y,-z -symop -y,x,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 88 -basisop x,y+1/4,z+1/8 -symbol ccp4 88 -symbol Hall '-I 4ad (x,y+1/4,z+1/8)' -symbol xHM 'I 41/a :1' -symbol old 'I 41/a' -symbol laue '-P 4' '4/m' -symbol patt '-I 4' '4/m' -symbol pgrp '-P 4' '4/m' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x+1/2,z+1/4 -symop -x+1/2,-y+1/2,z+1/2 -symop y+1/2,-x,z+3/4 -symop -x,-y+1/2,-z+1/4 -symop y,-x,-z -symop x+1/2,y,-z+3/4 -symop -y+1/2,x+1/2,-z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 88 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-I 4ad' -symbol xHM 'I 41/a :2' -symbol old '' -symbol laue '-P 4' '4/m' -symbol patt '-I 4' '4/m' -symbol pgrp '-P 4' '4/m' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+3/4,x+1/4,z+1/4 -symop -x+1/2,-y,z+1/2 -symop y+3/4,-x+3/4,z+3/4 -symop -x,-y,-z -symop y+1/4,-x+3/4,-z+3/4 -symop x+1/2,y,-z+1/2 -symop -y+1/4,x+1/4,-z+1/4 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 89 -basisop x,y,z -symbol ccp4 89 -symbol Hall ' P 4 2' -symbol xHM 'P 4 2 2' -symbol old 'P 4 2 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 2' '422' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z -symop y,x,-z -symop -x,y,-z -symop -y,-x,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 90 -basisop x,y,z -symbol ccp4 90 -symbol Hall ' P 4ab 2ab' -symbol xHM 'P 4 21 2' -symbol old 'P 4 21 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 2' '422' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/2,z -symop -x,-y,z -symop y+1/2,-x+1/2,z -symop x+1/2,-y+1/2,-z -symop y,x,-z -symop -x+1/2,y+1/2,-z -symop -y,-x,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 91 -basisop x,y,z -symbol ccp4 91 -symbol Hall ' P 4w 2c' -symbol xHM 'P 41 2 2' -symbol old 'P 41 2 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 2' '422' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/8 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<=1/8 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; -1/8<=z<=3/8 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z+1/4 -symop -x,-y,z+1/2 -symop y,-x,z+3/4 -symop x,-y,-z+1/2 -symop y,x,-z+3/4 -symop -x,y,-z -symop -y,-x,-z+1/4 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 92 -basisop x,y,z -symbol ccp4 92 -symbol Hall ' P 4abw 2nw' -symbol xHM 'P 41 21 2' -symbol old 'P 41 21 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 2' '422' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/8 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/2,z+1/4 -symop -x,-y,z+1/2 -symop y+1/2,-x+1/2,z+3/4 -symop x+1/2,-y+1/2,-z+3/4 -symop y,x,-z -symop -x+1/2,y+1/2,-z+1/4 -symop -y,-x,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 93 -basisop x,y,z -symbol ccp4 93 -symbol Hall ' P 4c 2' -symbol xHM 'P 42 2 2' -symbol old 'P 42 2 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 2' '422' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<1; 0<=z<=1/4 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z+1/2 -symop -x,-y,z -symop y,-x,z+1/2 -symop x,-y,-z -symop y,x,-z+1/2 -symop -x,y,-z -symop -y,-x,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 94 -basisop x,y,z -symbol ccp4 94 -symbol Hall ' P 4n 2n' -symbol xHM 'P 42 21 2' -symbol old 'P 42 21 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 2' '422' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/2,z+1/2 -symop -x,-y,z -symop y+1/2,-x+1/2,z+1/2 -symop x+1/2,-y+1/2,-z+1/2 -symop y,x,-z -symop -x+1/2,y+1/2,-z+1/2 -symop -y,-x,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 95 -basisop x,y,z -symbol ccp4 95 -symbol Hall ' P 4cw 2c' -symbol xHM 'P 43 2 2' -symbol old 'P 43 2 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 2' '422' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/8 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<=1/8 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 1/8<=z<=5/8 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z+3/4 -symop -x,-y,z+1/2 -symop y,-x,z+1/4 -symop x,-y,-z+1/2 -symop y,x,-z+1/4 -symop -x,y,-z -symop -y,-x,-z+3/4 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 96 -basisop x,y,z -symbol ccp4 96 -symbol Hall ' P 4nw 2abw' -symbol xHM 'P 43 21 2' -symbol old 'P 43 21 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 2' '422' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/8 -mapasu zero 0<=x<=1/2; 0<=y<1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/2,z+3/4 -symop -x,-y,z+1/2 -symop y+1/2,-x+1/2,z+1/4 -symop x+1/2,-y+1/2,-z+1/4 -symop y,x,-z -symop -x+1/2,y+1/2,-z+3/4 -symop -y,-x,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 97 -basisop x,y,z -symbol ccp4 97 -symbol Hall ' I 4 2' -symbol xHM 'I 4 2 2' -symbol old 'I 4 2 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp ' P 4 2' '422' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z -symop y,x,-z -symop -x,y,-z -symop -y,-x,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 98 -basisop x,y,z -symbol ccp4 98 -symbol Hall ' I 4bw 2bw' -symbol xHM 'I 41 2 2' -symbol old 'I 41 2 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp ' P 4 2' '422' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<1; 0<=z<=1/8 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/4 -mapasu nonz 0<=x<=1/4; -1/4<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x+1/2,z+1/4 -symop -x+1/2,-y+1/2,z+1/2 -symop y+1/2,-x,z+3/4 -symop x,-y+1/2,-z+1/4 -symop y+1/2,x+1/2,-z+1/2 -symop -x+1/2,y,-z+3/4 -symop -y,-x,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 99 -basisop x,y,z -symbol ccp4 99 -symbol Hall ' P 4 -2' -symbol xHM 'P 4 m m' -symbol old 'P 4 m m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 -2' '4mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop -x,y,z -symop -y,-x,z -symop x,-y,z -symop y,x,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 100 -basisop x,y,z -symbol ccp4 100 -symbol Hall ' P 4 -2ab' -symbol xHM 'P 4 b m' -symbol old 'P 4 b m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 -2' '4mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<3/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop -x+1/2,y+1/2,z -symop -y+1/2,-x+1/2,z -symop x+1/2,-y+1/2,z -symop y+1/2,x+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 101 -basisop x,y,z -symbol ccp4 101 -symbol Hall ' P 4c -2c' -symbol xHM 'P 42 c m' -symbol old 'P 42 c m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 -2' '4mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z+1/2 -symop -x,-y,z -symop y,-x,z+1/2 -symop -x,y,z+1/2 -symop -y,-x,z -symop x,-y,z+1/2 -symop y,x,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 102 -basisop x,y,z -symbol ccp4 102 -symbol Hall ' P 4n -2n' -symbol xHM 'P 42 n m' -symbol old 'P 42 n m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 -2' '4mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<3/4; 1/4<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y+1/2,x+1/2,z+1/2 -symop -x,-y,z -symop y+1/2,-x+1/2,z+1/2 -symop -x+1/2,y+1/2,z+1/2 -symop -y,-x,z -symop x+1/2,-y+1/2,z+1/2 -symop y,x,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 103 -basisop x,y,z -symbol ccp4 103 -symbol Hall ' P 4 -2c' -symbol xHM 'P 4 c c' -symbol old 'P 4 c c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 -2' '4mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop -x,y,z+1/2 -symop -y,-x,z+1/2 -symop x,-y,z+1/2 -symop y,x,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 104 -basisop x,y,z -symbol ccp4 104 -symbol Hall ' P 4 -2n' -symbol xHM 'P 4 n c' -symbol old 'P 4 n c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 -2' '4mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop -x+1/2,y+1/2,z+1/2 -symop -y+1/2,-x+1/2,z+1/2 -symop x+1/2,-y+1/2,z+1/2 -symop y+1/2,x+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 105 -basisop x,y,z -symbol ccp4 105 -symbol Hall ' P 4c -2' -symbol xHM 'P 42 m c' -symbol old 'P 42 m c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 -2' '4mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z+1/2 -symop -x,-y,z -symop y,-x,z+1/2 -symop -x,y,z -symop -y,-x,z+1/2 -symop x,-y,z -symop y,x,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 106 -basisop x,y,z -symbol ccp4 106 -symbol Hall ' P 4c -2ab' -symbol xHM 'P 42 b c' -symbol old 'P 42 b c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 -2' '4mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z+1/2 -symop -x,-y,z -symop y,-x,z+1/2 -symop -x+1/2,y+1/2,z -symop -y+1/2,-x+1/2,z+1/2 -symop x+1/2,-y+1/2,z -symop y+1/2,x+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 107 -basisop x,y,z -symbol ccp4 107 -symbol Hall ' I 4 -2' -symbol xHM 'I 4 m m' -symbol old 'I 4 m m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp ' P 4 -2' '4mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop -x,y,z -symop -y,-x,z -symop x,-y,z -symop y,x,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 108 -basisop x,y,z -symbol ccp4 108 -symbol Hall ' I 4 -2c' -symbol xHM 'I 4 c m' -symbol old 'I 4 c m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp ' P 4 -2' '4mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<3/4; 0<=y<=1/4; 0<=z<1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop -x,y,z+1/2 -symop -y,-x,z+1/2 -symop x,-y,z+1/2 -symop y,x,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 109 -basisop x,y,z -symbol ccp4 109 -symbol Hall ' I 4bw -2' -symbol xHM 'I 41 m d' -symbol old 'I 41 m d' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp ' P 4 -2' '4mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x+1/2,z+1/4 -symop -x+1/2,-y+1/2,z+1/2 -symop y+1/2,-x,z+3/4 -symop -x,y,z -symop -y,-x+1/2,z+1/4 -symop x+1/2,-y+1/2,z+1/2 -symop y+1/2,x,z+3/4 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 110 -basisop x,y,z -symbol ccp4 110 -symbol Hall ' I 4bw -2c' -symbol xHM 'I 41 c d' -symbol old 'I 41 c d' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp ' P 4 -2' '4mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=0 -symop x,y,z -symop -y,x+1/2,z+1/4 -symop -x+1/2,-y+1/2,z+1/2 -symop y+1/2,-x,z+3/4 -symop -x,y,z+1/2 -symop -y,-x+1/2,z+3/4 -symop x+1/2,-y+1/2,z -symop y+1/2,x,z+1/4 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 111 -basisop x,y,z -symbol ccp4 111 -symbol Hall ' P -4 2' -symbol xHM 'P -4 2 m' -symbol old 'P -4 2 m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P -4 2' '-4m2' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop x,-y,-z -symop -y,-x,z -symop -x,y,-z -symop y,x,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 112 -basisop x,y,z -symbol ccp4 112 -symbol Hall ' P -4 2c' -symbol xHM 'P -4 2 c' -symbol old 'P -4 2 c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P -4 2' '-4m2' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop x,-y,-z+1/2 -symop -y,-x,z+1/2 -symop -x,y,-z+1/2 -symop y,x,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 113 -basisop x,y,z -symbol ccp4 113 -symbol Hall ' P -4 2ab' -symbol xHM 'P -4 21 m' -symbol old 'P -4 21 m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P -4 2' '-4m2' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<3/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop x+1/2,-y+1/2,-z -symop -y+1/2,-x+1/2,z -symop -x+1/2,y+1/2,-z -symop y+1/2,x+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 114 -basisop x,y,z -symbol ccp4 114 -symbol Hall ' P -4 2n' -symbol xHM 'P -4 21 c' -symbol old 'P -4 21 c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P -4 2' '-4m2' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop x+1/2,-y+1/2,-z+1/2 -symop -y+1/2,-x+1/2,z+1/2 -symop -x+1/2,y+1/2,-z+1/2 -symop y+1/2,x+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 115 -basisop x,y,z -symbol ccp4 115 -symbol Hall ' P -4 -2' -symbol xHM 'P -4 m 2' -symbol old 'P -4 m 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P -4 -2' '-42m' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop -x,y,z -symop y,x,-z -symop x,-y,z -symop -y,-x,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 116 -basisop x,y,z -symbol ccp4 116 -symbol Hall ' P -4 -2c' -symbol xHM 'P -4 c 2' -symbol old 'P -4 c 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P -4 -2' '-42m' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop -x,y,z+1/2 -symop y,x,-z+1/2 -symop x,-y,z+1/2 -symop -y,-x,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 117 -basisop x,y,z -symbol ccp4 117 -symbol Hall ' P -4 -2ab' -symbol xHM 'P -4 b 2' -symbol old 'P -4 b 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P -4 -2' '-42m' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop -x+1/2,y+1/2,z -symop y+1/2,x+1/2,-z -symop x+1/2,-y+1/2,z -symop -y+1/2,-x+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 118 -basisop x,y,z -symbol ccp4 118 -symbol Hall ' P -4 -2n' -symbol xHM 'P -4 n 2' -symbol old 'P -4 n 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P -4 -2' '-42m' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop -x+1/2,y+1/2,z+1/2 -symop y+1/2,x+1/2,-z+1/2 -symop x+1/2,-y+1/2,z+1/2 -symop -y+1/2,-x+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 119 -basisop x,y,z -symbol ccp4 119 -symbol Hall ' I -4 -2' -symbol xHM 'I -4 m 2' -symbol old 'I -4 m 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp ' P -4 -2' '-42m' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop -x,y,z -symop y,x,-z -symop x,-y,z -symop -y,-x,-z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 120 -basisop x,y,z -symbol ccp4 120 -symbol Hall ' I -4 -2c' -symbol xHM 'I -4 c 2' -symbol old 'I -4 c 2' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp ' P -4 -2' '-42m' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/4 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop -x,y,z+1/2 -symop y,x,-z+1/2 -symop x,-y,z+1/2 -symop -y,-x,-z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 121 -basisop x,y,z -symbol ccp4 121 -symbol Hall ' I -4 2' -symbol xHM 'I -4 2 m' -symbol old 'I -4 2 m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp ' P -4 2' '-4m2' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<3/4; 1/4<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop x,-y,-z -symop -y,-x,z -symop -x,y,-z -symop y,x,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 122 -basisop x,y,z -symbol ccp4 122 -symbol Hall ' I -4 2bw' -symbol xHM 'I -4 2 d' -symbol old 'I -4 2 d' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp ' P -4 2' '-4m2' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop x,-y+1/2,-z+1/4 -symop -y+1/2,-x,z+3/4 -symop -x,y+1/2,-z+1/4 -symop y+1/2,x,z+3/4 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 123 -basisop x,y,z -symbol ccp4 123 -symbol Hall '-P 4 2' -symbol xHM 'P 4/m m m' -symbol old 'P 4/m 2/m 2/m' 'P4/m m m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z -symop y,x,-z -symop -x,y,-z -symop -y,-x,-z -symop -x,-y,-z -symop y,-x,-z -symop x,y,-z -symop -y,x,-z -symop -x,y,z -symop -y,-x,z -symop x,-y,z -symop y,x,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 124 -basisop x,y,z -symbol ccp4 124 -symbol Hall '-P 4 2c' -symbol xHM 'P 4/m c c' -symbol old 'P 4/m 2/c 2/c' 'P4/m c c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z+1/2 -symop y,x,-z+1/2 -symop -x,y,-z+1/2 -symop -y,-x,-z+1/2 -symop -x,-y,-z -symop y,-x,-z -symop x,y,-z -symop -y,x,-z -symop -x,y,z+1/2 -symop -y,-x,z+1/2 -symop x,-y,z+1/2 -symop y,x,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 125 -basisop x-1/4,y-1/4,z -symbol ccp4 125 -symbol Hall '-P 4a 2b (x-1/4,y-1/4,z)' -symbol xHM 'P 4/n b m :1' -symbol old 'P 4/n 2/b 2/m' 'P4/n b m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<3/4; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z -symop y,x,-z -symop -x,y,-z -symop -y,-x,-z -symop -x+1/2,-y+1/2,-z -symop y+1/2,-x+1/2,-z -symop x+1/2,y+1/2,-z -symop -y+1/2,x+1/2,-z -symop -x+1/2,y+1/2,z -symop -y+1/2,-x+1/2,z -symop x+1/2,-y+1/2,z -symop y+1/2,x+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 125 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 4a 2b' -symbol xHM 'P 4/n b m :2' -symbol old '' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 1/4<=y<1; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x,z -symop -x+1/2,-y+1/2,z -symop y,-x+1/2,z -symop x,-y+1/2,-z -symop y,x,-z -symop -x+1/2,y,-z -symop -y+1/2,-x+1/2,-z -symop -x,-y,-z -symop y+1/2,-x,-z -symop x+1/2,y+1/2,-z -symop -y,x+1/2,-z -symop -x,y+1/2,z -symop -y,-x,z -symop x+1/2,-y,z -symop y+1/2,x+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 126 -basisop x-1/4,y-1/4,z-1/4 -symbol ccp4 126 -symbol Hall '-P 4a 2bc (x-1/4,y-1/4,z-1/4)' -symbol xHM 'P 4/n n c :1' -symbol old 'P 4/n 2/n 2/c' 'P4/n n c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z -symop y,x,-z -symop -x,y,-z -symop -y,-x,-z -symop -x+1/2,-y+1/2,-z+1/2 -symop y+1/2,-x+1/2,-z+1/2 -symop x+1/2,y+1/2,-z+1/2 -symop -y+1/2,x+1/2,-z+1/2 -symop -x+1/2,y+1/2,z+1/2 -symop -y+1/2,-x+1/2,z+1/2 -symop x+1/2,-y+1/2,z+1/2 -symop y+1/2,x+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 126 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 4a 2bc' -symbol xHM 'P 4/n n c :2' -symbol old '' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x,z -symop -x+1/2,-y+1/2,z -symop y,-x+1/2,z -symop x,-y+1/2,-z+1/2 -symop y,x,-z+1/2 -symop -x+1/2,y,-z+1/2 -symop -y+1/2,-x+1/2,-z+1/2 -symop -x,-y,-z -symop y+1/2,-x,-z -symop x+1/2,y+1/2,-z -symop -y,x+1/2,-z -symop -x,y+1/2,z+1/2 -symop -y,-x,z+1/2 -symop x+1/2,-y,z+1/2 -symop y+1/2,x+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 127 -basisop x,y,z -symbol ccp4 127 -symbol Hall '-P 4 2ab' -symbol xHM 'P 4/m b m' -symbol old 'P 4/m 21/b 2/m' 'P4/m b m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<3/4; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x+1/2,-y+1/2,-z -symop y+1/2,x+1/2,-z -symop -x+1/2,y+1/2,-z -symop -y+1/2,-x+1/2,-z -symop -x,-y,-z -symop y,-x,-z -symop x,y,-z -symop -y,x,-z -symop -x+1/2,y+1/2,z -symop -y+1/2,-x+1/2,z -symop x+1/2,-y+1/2,z -symop y+1/2,x+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 128 -basisop x,y,z -symbol ccp4 128 -symbol Hall '-P 4 2n' -symbol xHM 'P 4/m n c' -symbol old 'P 4/m 21/n 2/c' 'P4/m n c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x+1/2,-y+1/2,-z+1/2 -symop y+1/2,x+1/2,-z+1/2 -symop -x+1/2,y+1/2,-z+1/2 -symop -y+1/2,-x+1/2,-z+1/2 -symop -x,-y,-z -symop y,-x,-z -symop x,y,-z -symop -y,x,-z -symop -x+1/2,y+1/2,z+1/2 -symop -y+1/2,-x+1/2,z+1/2 -symop x+1/2,-y+1/2,z+1/2 -symop y+1/2,x+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 129 -basisop x-1/4,y+1/4,z -symbol ccp4 129 -symbol Hall '-P 4a 2a (x-1/4,y+1/4,z)' -symbol xHM 'P 4/n m m :1' -symbol old 'P 4/n 21/m 2/m' 'P4/n m m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/2,z -symop -x,-y,z -symop y+1/2,-x+1/2,z -symop x+1/2,-y+1/2,-z -symop y,x,-z -symop -x+1/2,y+1/2,-z -symop -y,-x,-z -symop -x+1/2,-y+1/2,-z -symop y,-x,-z -symop x+1/2,y+1/2,-z -symop -y,x,-z -symop -x,y,z -symop -y+1/2,-x+1/2,z -symop x,-y,z -symop y+1/2,x+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 129 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 4a 2a' -symbol xHM 'P 4/n m m :2' -symbol old '' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x,z -symop -x+1/2,-y+1/2,z -symop y,-x+1/2,z -symop x+1/2,-y,-z -symop y+1/2,x+1/2,-z -symop -x,y+1/2,-z -symop -y,-x,-z -symop -x,-y,-z -symop y+1/2,-x,-z -symop x+1/2,y+1/2,-z -symop -y,x+1/2,-z -symop -x+1/2,y,z -symop -y+1/2,-x+1/2,z -symop x,-y+1/2,z -symop y,x,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 130 -basisop x-1/4,y+1/4,z -symbol ccp4 130 -symbol Hall '-P 4a 2ac (x-1/4,y+1/4,z)' -symbol xHM 'P 4/n c c :1' -symbol old 'P 4/n 2/c 2/c' 'P4/n c c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/2,z -symop -x,-y,z -symop y+1/2,-x+1/2,z -symop x+1/2,-y+1/2,-z+1/2 -symop y,x,-z+1/2 -symop -x+1/2,y+1/2,-z+1/2 -symop -y,-x,-z+1/2 -symop -x+1/2,-y+1/2,-z -symop y,-x,-z -symop x+1/2,y+1/2,-z -symop -y,x,-z -symop -x,y,z+1/2 -symop -y+1/2,-x+1/2,z+1/2 -symop x,-y,z+1/2 -symop y+1/2,x+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 130 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 4a 2ac' -symbol xHM 'P 4/n c c :2' -symbol old '' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x,z -symop -x+1/2,-y+1/2,z -symop y,-x+1/2,z -symop x+1/2,-y,-z+1/2 -symop y+1/2,x+1/2,-z+1/2 -symop -x,y+1/2,-z+1/2 -symop -y,-x,-z+1/2 -symop -x,-y,-z -symop y+1/2,-x,-z -symop x+1/2,y+1/2,-z -symop -y,x+1/2,-z -symop -x+1/2,y,z+1/2 -symop -y+1/2,-x+1/2,z+1/2 -symop x,-y+1/2,z+1/2 -symop y,x,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 131 -basisop x,y,z -symbol ccp4 131 -symbol Hall '-P 4c 2' -symbol xHM 'P 42/m m c' -symbol old 'P 42/m 2/m 2/c' 'P42/m m c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z+1/2 -symop -x,-y,z -symop y,-x,z+1/2 -symop x,-y,-z -symop y,x,-z+1/2 -symop -x,y,-z -symop -y,-x,-z+1/2 -symop -x,-y,-z -symop y,-x,-z+1/2 -symop x,y,-z -symop -y,x,-z+1/2 -symop -x,y,z -symop -y,-x,z+1/2 -symop x,-y,z -symop y,x,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 132 -basisop x,y,z -symbol ccp4 132 -symbol Hall '-P 4c 2c' -symbol xHM 'P 42/m c m' -symbol old 'P 42/m 2/c 2/m' 'P42/m c m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z+1/2 -symop -x,-y,z -symop y,-x,z+1/2 -symop x,-y,-z+1/2 -symop y,x,-z -symop -x,y,-z+1/2 -symop -y,-x,-z -symop -x,-y,-z -symop y,-x,-z+1/2 -symop x,y,-z -symop -y,x,-z+1/2 -symop -x,y,z+1/2 -symop -y,-x,z -symop x,-y,z+1/2 -symop y,x,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 133 -basisop x-1/4,y+1/4,z+1/4 -symbol ccp4 133 -symbol Hall '-P 4ac 2b (x-1/4,y+1/4,z+1/4)' -symbol xHM 'P 42/n b c :1' -symbol old 'P 42/n 2/b 2/c' 'P42/n b c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/2,z+1/2 -symop -x,-y,z -symop y+1/2,-x+1/2,z+1/2 -symop x,-y,-z+1/2 -symop y+1/2,x+1/2,-z -symop -x,y,-z+1/2 -symop -y+1/2,-x+1/2,-z -symop -x+1/2,-y+1/2,-z+1/2 -symop y,-x,-z -symop x+1/2,y+1/2,-z+1/2 -symop -y,x,-z -symop -x+1/2,y+1/2,z -symop -y,-x,z+1/2 -symop x+1/2,-y+1/2,z -symop y,x,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 133 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 4ac 2b' -symbol xHM 'P 42/n b c :2' -symbol old '' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/4 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x,z+1/2 -symop -x+1/2,-y+1/2,z -symop y,-x+1/2,z+1/2 -symop x,-y+1/2,-z -symop y,x,-z+1/2 -symop -x+1/2,y,-z -symop -y+1/2,-x+1/2,-z+1/2 -symop -x,-y,-z -symop y+1/2,-x,-z+1/2 -symop x+1/2,y+1/2,-z -symop -y,x+1/2,-z+1/2 -symop -x,y+1/2,z -symop -y,-x,z+1/2 -symop x+1/2,-y,z -symop y+1/2,x+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 134 -basisop x-1/4,y+1/4,z-1/4 -symbol ccp4 134 -symbol Hall '-P 4ac 2bc (x-1/4,y+1/4,z-1/4)' -symbol xHM 'P 42/n n m :1' -symbol old 'P 42/n 2/n 2/m' 'P42/n n m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/2,z+1/2 -symop -x,-y,z -symop y+1/2,-x+1/2,z+1/2 -symop x,-y,-z -symop y+1/2,x+1/2,-z+1/2 -symop -x,y,-z -symop -y+1/2,-x+1/2,-z+1/2 -symop -x+1/2,-y+1/2,-z+1/2 -symop y,-x,-z -symop x+1/2,y+1/2,-z+1/2 -symop -y,x,-z -symop -x+1/2,y+1/2,z+1/2 -symop -y,-x,z -symop x+1/2,-y+1/2,z+1/2 -symop y,x,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 134 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 4ac 2bc' -symbol xHM 'P 42/n n m :2' -symbol old '' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x,z+1/2 -symop -x+1/2,-y+1/2,z -symop y,-x+1/2,z+1/2 -symop x,-y+1/2,-z+1/2 -symop y,x,-z -symop -x+1/2,y,-z+1/2 -symop -y+1/2,-x+1/2,-z -symop -x,-y,-z -symop y+1/2,-x,-z+1/2 -symop x+1/2,y+1/2,-z -symop -y,x+1/2,-z+1/2 -symop -x,y+1/2,z+1/2 -symop -y,-x,z -symop x+1/2,-y,z+1/2 -symop y+1/2,x+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 135 -basisop x,y,z -symbol ccp4 135 -symbol Hall '-P 4c 2ab' -symbol xHM 'P 42/m b c' -symbol old 'P 42/m 21/b 2/c' 'P42/m b c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/4 -mapasu nonz 0<=x<1; 0<=y<=1/4; 0<=z<=1/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z+1/2 -symop -x,-y,z -symop y,-x,z+1/2 -symop x+1/2,-y+1/2,-z -symop y+1/2,x+1/2,-z+1/2 -symop -x+1/2,y+1/2,-z -symop -y+1/2,-x+1/2,-z+1/2 -symop -x,-y,-z -symop y,-x,-z+1/2 -symop x,y,-z -symop -y,x,-z+1/2 -symop -x+1/2,y+1/2,z -symop -y+1/2,-x+1/2,z+1/2 -symop x+1/2,-y+1/2,z -symop y+1/2,x+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 136 -basisop x,y,z -symbol ccp4 136 -symbol Hall '-P 4n 2n' -symbol xHM 'P 42/m n m' -symbol old 'P 42/m 21/n 2/m' 'P42/m n m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<3/4; 1/4<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/2,z+1/2 -symop -x,-y,z -symop y+1/2,-x+1/2,z+1/2 -symop x+1/2,-y+1/2,-z+1/2 -symop y,x,-z -symop -x+1/2,y+1/2,-z+1/2 -symop -y,-x,-z -symop -x,-y,-z -symop y+1/2,-x+1/2,-z+1/2 -symop x,y,-z -symop -y+1/2,x+1/2,-z+1/2 -symop -x+1/2,y+1/2,z+1/2 -symop -y,-x,z -symop x+1/2,-y+1/2,z+1/2 -symop y,x,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 137 -basisop x-1/4,y+1/4,z+1/4 -symbol ccp4 137 -symbol Hall '-P 4ac 2a (x-1/4,y+1/4,z+1/4)' -symbol xHM 'P 42/n m c :1' -symbol old 'P 42/n 21/m 2/c' 'P42/n m c' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/2,z+1/2 -symop -x,-y,z -symop y+1/2,-x+1/2,z+1/2 -symop x+1/2,-y+1/2,-z+1/2 -symop y,x,-z -symop -x+1/2,y+1/2,-z+1/2 -symop -y,-x,-z -symop -x+1/2,-y+1/2,-z+1/2 -symop y,-x,-z -symop x+1/2,y+1/2,-z+1/2 -symop -y,x,-z -symop -x,y,z -symop -y+1/2,-x+1/2,z+1/2 -symop x,-y,z -symop y+1/2,x+1/2,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 137 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 4ac 2a' -symbol xHM 'P 42/n m c :2' -symbol old '' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 1/4<=y<=3/4; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x,z+1/2 -symop -x+1/2,-y+1/2,z -symop y,-x+1/2,z+1/2 -symop x+1/2,-y,-z -symop y+1/2,x+1/2,-z+1/2 -symop -x,y+1/2,-z -symop -y,-x,-z+1/2 -symop -x,-y,-z -symop y+1/2,-x,-z+1/2 -symop x+1/2,y+1/2,-z -symop -y,x+1/2,-z+1/2 -symop -x+1/2,y,z -symop -y+1/2,-x+1/2,z+1/2 -symop x,-y+1/2,z -symop y,x,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 138 -basisop x-1/4,y+1/4,z-1/4 -symbol ccp4 138 -symbol Hall '-P 4ac 2ac (x-1/4,y+1/4,z-1/4)' -symbol xHM 'P 42/n c m :1' -symbol old 'P 42/n 21/c 2/m' 'P42/n c m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<3/4; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/2,z+1/2 -symop -x,-y,z -symop y+1/2,-x+1/2,z+1/2 -symop x+1/2,-y+1/2,-z -symop y,x,-z+1/2 -symop -x+1/2,y+1/2,-z -symop -y,-x,-z+1/2 -symop -x+1/2,-y+1/2,-z+1/2 -symop y,-x,-z -symop x+1/2,y+1/2,-z+1/2 -symop -y,x,-z -symop -x,y,z+1/2 -symop -y+1/2,-x+1/2,z -symop x,-y,z+1/2 -symop y+1/2,x+1/2,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 138 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 4ac 2ac' -symbol xHM 'P 42/n c m :2' -symbol old '' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 0=k and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z -symop y,x,-z -symop -x,y,-z -symop -y,-x,-z -symop -x,-y,-z -symop y,-x,-z -symop x,y,-z -symop -y,x,-z -symop -x,y,z -symop -y,-x,z -symop x,-y,z -symop y,x,z -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 140 -basisop x,y,z -symbol ccp4 140 -symbol Hall '-I 4 2c' -symbol xHM 'I 4/m c m' -symbol old 'I 4/m 2/c 2/m' 'I4/m c m' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<3/4; 0<=y<=1/4; 0<=z<=1/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z+1/2 -symop y,x,-z+1/2 -symop -x,y,-z+1/2 -symop -y,-x,-z+1/2 -symop -x,-y,-z -symop y,-x,-z -symop x,y,-z -symop -y,x,-z -symop -x,y,z+1/2 -symop -y,-x,z+1/2 -symop x,-y,z+1/2 -symop y,x,z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 141 -basisop x-1/2,y+1/4,z+1/8 -symbol ccp4 141 -symbol Hall '-I 4bd 2 (x-1/2,y+1/4,z+1/8)' -symbol xHM 'I 41/a m d :1' -symbol old 'I 41/a 2/m 2/d' 'I41/a m d' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x+1/2,z+1/4 -symop -x+1/2,-y+1/2,z+1/2 -symop y+1/2,-x,z+3/4 -symop x,-y+1/2,-z+1/4 -symop y+1/2,x+1/2,-z+1/2 -symop -x+1/2,y,-z+3/4 -symop -y,-x,-z -symop -x,-y+1/2,-z+1/4 -symop y,-x,-z -symop x+1/2,y,-z+3/4 -symop -y+1/2,x+1/2,-z+1/2 -symop -x,y,z -symop -y+1/2,-x,z+3/4 -symop x+1/2,-y+1/2,z+1/2 -symop y,x+1/2,z+1/4 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 141 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-I 4bd 2' -symbol xHM 'I 41/a m d :2' -symbol old '' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; -1/8<=z<=3/8 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/4,x+3/4,z+1/4 -symop -x+1/2,-y,z+1/2 -symop y+1/4,-x+1/4,z+3/4 -symop x,-y,-z -symop y+1/4,x+3/4,-z+1/4 -symop -x+1/2,y,-z+1/2 -symop -y+1/4,-x+1/4,-z+3/4 -symop -x,-y,-z -symop y+3/4,-x+1/4,-z+3/4 -symop x+1/2,y,-z+1/2 -symop -y+3/4,x+3/4,-z+1/4 -symop -x,y,z -symop -y+3/4,-x+1/4,z+3/4 -symop x+1/2,-y,z+1/2 -symop y+3/4,x+3/4,z+1/4 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 142 -basisop x-1/2,y+1/4,z-3/8 -symbol ccp4 142 -symbol Hall '-I 4bd 2c (x-1/2,y+1/4,z-3/8)' -symbol xHM 'I 41/a c d :1' -symbol old 'I41/a c d' 'I 41/a 2/c 2/d' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/8 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x+1/2,z+1/4 -symop -x+1/2,-y+1/2,z+1/2 -symop y+1/2,-x,z+3/4 -symop x,-y+1/2,-z+3/4 -symop y+1/2,x+1/2,-z -symop -x+1/2,y,-z+1/4 -symop -y,-x,-z+1/2 -symop -x,-y+1/2,-z+1/4 -symop y,-x,-z -symop x+1/2,y,-z+3/4 -symop -y+1/2,x+1/2,-z+1/2 -symop -x,y,z+1/2 -symop -y+1/2,-x,z+1/4 -symop x+1/2,-y+1/2,z -symop y,x+1/2,z+3/4 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 142 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-I 4bd 2c' -symbol xHM 'I 41/a c d :2' -symbol old '' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-I 4 2' '4/mmm' -symbol pgrp '-P 4 2' '4/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/8 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 1/8<=z<=5/8 -cheshire 0<=x<=1; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/4,x+3/4,z+1/4 -symop -x+1/2,-y,z+1/2 -symop y+1/4,-x+1/4,z+3/4 -symop x,-y,-z+1/2 -symop y+1/4,x+3/4,-z+3/4 -symop -x+1/2,y,-z -symop -y+1/4,-x+1/4,-z+1/4 -symop -x,-y,-z -symop y+3/4,-x+1/4,-z+3/4 -symop x+1/2,y,-z+1/2 -symop -y+3/4,x+3/4,-z+1/4 -symop -x,y,z+1/2 -symop -y+3/4,-x+1/4,z+1/4 -symop x+1/2,-y,z -symop y+3/4,x+3/4,z+3/4 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 143 -basisop x,y,z -symbol ccp4 143 -symbol Hall ' P 3' -symbol xHM 'P 3' -symbol old 'P 3' -symbol laue '-P 3' '-3' -symbol patt '-P 3' '-3' -symbol pgrp ' P 3' '3' -hklasu ccp4 '(h>=0 and k>0) or (h=0 and k=0 and l>=0)' -mapasu ccp4 0<=x<=2/3; 0<=y<=2/3; 0<=z<1 -mapasu zero 0<=x<=2/3; 0<=y<=2/3; 0<=z<1 -mapasu nonz 0<=x<=2/3; 0<=y<=2/3; 0<=z<1 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=0 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 144 -basisop x,y,z -symbol ccp4 144 -symbol Hall ' P 31' -symbol xHM 'P 31' -symbol old 'P 31' -symbol laue '-P 3' '-3' -symbol patt '-P 3' '-3' -symbol pgrp ' P 3' '3' -hklasu ccp4 '(h>=0 and k>0) or (h=0 and k=0 and l>=0)' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<1/3 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<1/3 -mapasu nonz 0<=x<1; 0<=y<1; 0<=z<1/3 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=0 -symop x,y,z -symop -y,x-y,z+1/3 -symop -x+y,-x,z+2/3 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 145 -basisop x,y,z -symbol ccp4 145 -symbol Hall ' P 32' -symbol xHM 'P 32' -symbol old 'P 32' -symbol laue '-P 3' '-3' -symbol patt '-P 3' '-3' -symbol pgrp ' P 3' '3' -hklasu ccp4 '(h>=0 and k>0) or (h=0 and k=0 and l>=0)' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<1/3 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<1/3 -mapasu nonz 0<=x<1; 0<=y<1; 0<=z<1/3 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=0 -symop x,y,z -symop -y,x-y,z+2/3 -symop -x+y,-x,z+1/3 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 146 -basisop x,y,z -symbol ccp4 146 -symbol Hall ' R 3' -symbol xHM 'R 3 :H' -symbol old 'H 3' -symbol laue '-P 3' '-3' -symbol patt '-R 3' '-3' -symbol pgrp ' P 3' '3' -hklasu ccp4 '(h>=0 and k>0) or (h=0 and k=0 and l>=0)' -mapasu ccp4 0<=x<=2/3; 0<=y<=2/3; 0<=z<1/3 -mapasu zero 0<=x<=1/3; 0<=y<=1/3; 0<=z<1 -mapasu nonz 0<=x<=1/3; 0<=y<=1/3; 0<=z<1 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=0 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -cenop x,y,z -cenop x+2/3,y+1/3,z+1/3 -cenop x+1/3,y+2/3,z+2/3 -end_spacegroup - -begin_spacegroup -number 146 -basisop -y+z,x+z,-x+y+z -symbol ccp4 1146 -symbol Hall ' R 3 (-y+z,x+z,-x+y+z)' -symbol xHM 'R 3 :R' -symbol old 'R 3' -symbol laue '-P 3*' '-3' -symbol patt '-P 3*' '-3' -symbol pgrp ' P 3*' '3' -hklasu ccp4 '(h>=0 and k>0) or (h=0 and k=0 and l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<1; 0<=z<1 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=0 -symop x,y,z -symop z,x,y -symop y,z,x -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 147 -basisop x,y,z -symbol ccp4 147 -symbol Hall '-P 3' -symbol xHM 'P -3' -symbol old 'P -3' -symbol laue '-P 3' '-3' -symbol patt '-P 3' '-3' -symbol pgrp '-P 3' '-3' -hklasu ccp4 '(h>=0 and k>0) or (h=0 and k=0 and l>=0)' -mapasu ccp4 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop -x,-y,-z -symop y,-x+y,-z -symop x-y,x,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 148 -basisop x,y,z -symbol ccp4 148 -symbol Hall '-R 3' -symbol xHM 'R -3 :H' -symbol old 'H -3' -symbol laue '-P 3' '-3' -symbol patt '-R 3' '-3' -symbol pgrp '-P 3' '-3' -hklasu ccp4 '(h>=0 and k>0) or (h=0 and k=0 and l>=0)' -mapasu ccp4 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/6 -mapasu zero 0<=x<=1/3; 0<=y<=1/3; 0<=z<=1/2 -mapasu nonz 0<=x<=1/3; -1/6<=y<=0; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop -x,-y,-z -symop y,-x+y,-z -symop x-y,x,-z -cenop x,y,z -cenop x+2/3,y+1/3,z+1/3 -cenop x+1/3,y+2/3,z+2/3 -end_spacegroup - -begin_spacegroup -number 148 -basisop -y+z,x+z,-x+y+z -symbol ccp4 1148 -symbol Hall '-R 3 (-y+z,x+z,-x+y+z)' -symbol xHM 'R -3 :R' -symbol old 'R -3' -symbol laue '-P 3*' '-3' -symbol patt '-P 3*' '-3' -symbol pgrp '-P 3*' '-3' -hklasu ccp4 '(h>=0 and k>0) or (h=0 and k=0 and l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop z,x,y -symop y,z,x -symop -x,-y,-z -symop -z,-x,-y -symop -y,-z,-x -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 149 -basisop x,y,z -symbol ccp4 149 -symbol Hall ' P 3 2' -symbol xHM 'P 3 1 2' -symbol old 'P 3 1 2' -symbol laue '-P 3 2' '-31m' -symbol patt '-P 3 2' '-31m' -symbol pgrp ' P 3 2' '312' -hklasu ccp4 'h>=k and k>=0 and (k>0 or l>=0)' -mapasu ccp4 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -mapasu zero 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -mapasu nonz 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop -y,-x,-z -symop x,x-y,-z -symop -x+y,y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 150 -basisop x,y,z -symbol ccp4 150 -symbol Hall ' P 3 2"' -symbol xHM 'P 3 2 1' -symbol old 'P 3 2 1' -symbol laue '-P 3 2"' '-3m1' -symbol patt '-P 3 2"' '-3m1' -symbol pgrp ' P 3 2"' '321' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop y,x,-z -symop -x,-x+y,-z -symop x-y,-y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 151 -basisop x,y,z -symbol ccp4 151 -symbol Hall ' P 31 2 (x,y,z+1/3)' -symbol xHM 'P 31 1 2' -symbol old 'P 31 1 2' -symbol laue '-P 3 2' '-31m' -symbol patt '-P 3 2' '-31m' -symbol pgrp ' P 3 2' '312' -hklasu ccp4 'h>=k and k>=0 and (k>0 or l>=0)' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/6 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<=1/6 -mapasu nonz 0<=x<1; 0<=y<1; 0<=z<=1/6 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z+1/3 -symop -x+y,-x,z+2/3 -symop -y,-x,-z+2/3 -symop x,x-y,-z -symop -x+y,y,-z+1/3 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 152 -basisop x,y,z -symbol ccp4 152 -symbol Hall ' P 31 2"' -symbol xHM 'P 31 2 1' -symbol old 'P 31 2 1' -symbol laue '-P 3 2"' '-3m1' -symbol patt '-P 3 2"' '-3m1' -symbol pgrp ' P 3 2"' '321' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/6 -mapasu zero 0<=x<=1/2; 0<=y<1; 0<=z<=1/3 -mapasu nonz 0<=x<=1/2; 0<=y<1; 0<=z<=1/3 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z+1/3 -symop -x+y,-x,z+2/3 -symop y,x,-z -symop -x,-x+y,-z+1/3 -symop x-y,-y,-z+2/3 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 153 -basisop x,y,z -symbol ccp4 153 -symbol Hall ' P 32 2 (x,y,z+1/6)' -symbol xHM 'P 32 1 2' -symbol old 'P 32 1 2' -symbol laue '-P 3 2' '-31m' -symbol patt '-P 3 2' '-31m' -symbol pgrp ' P 3 2' '312' -hklasu ccp4 'h>=k and k>=0 and (k>0 or l>=0)' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/6 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<=1/6 -mapasu nonz 0<=x<1; 0<=y<1; 0<=z<=1/6 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z+2/3 -symop -x+y,-x,z+1/3 -symop -y,-x,-z+1/3 -symop x,x-y,-z -symop -x+y,y,-z+2/3 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 154 -basisop x,y,z -symbol ccp4 154 -symbol Hall ' P 32 2"' -symbol xHM 'P 32 2 1' -symbol old 'P 32 2 1' -symbol laue '-P 3 2"' '-3m1' -symbol patt '-P 3 2"' '-3m1' -symbol pgrp ' P 3 2"' '321' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/6 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/3 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<=1/3 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z+2/3 -symop -x+y,-x,z+1/3 -symop y,x,-z -symop -x,-x+y,-z+2/3 -symop x-y,-y,-z+1/3 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 155 -basisop x,y,z -symbol ccp4 155 -symbol Hall ' R 3 2"' -symbol xHM 'R 3 2 :H' -symbol old 'H 3 2' -symbol laue '-P 3 2"' '-3m1' -symbol patt '-R 3 2"' '-3m' -symbol pgrp ' P 3 2"' '321' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/6 -mapasu zero 0<=x<=1/3; 0<=y<=1/3; 0<=z<=1/2 -mapasu nonz 0<=x<=1/3; 0<=y<=1/3; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop y,x,-z -symop -x,-x+y,-z -symop x-y,-y,-z -cenop x,y,z -cenop x+2/3,y+1/3,z+1/3 -cenop x+1/3,y+2/3,z+2/3 -end_spacegroup - -begin_spacegroup -number 155 -basisop -y+z,x+z,-x+y+z -symbol ccp4 1155 -symbol Hall ' R 3 2" (-y+z,x+z,-x+y+z)' -symbol xHM 'R 3 2 :R' -symbol old 'R 3 2' -symbol laue '-P 3* 2' '-3m' -symbol patt '-P 3* 2' '-3m' -symbol pgrp ' P 3* 2' '32' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop z,x,y -symop y,z,x -symop -y,-x,-z -symop -z,-y,-x -symop -x,-z,-y -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 156 -basisop x,y,z -symbol ccp4 156 -symbol Hall ' P 3 -2"' -symbol xHM 'P 3 m 1' -symbol old 'P 3 m 1' -symbol laue '-P 3 2"' '-3m1' -symbol patt '-P 3 2"' '-3m1' -symbol pgrp ' P 3 -2"' '3m1' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=2/3; 0<=z<1 -mapasu nonz 0<=x<=2/3; 0<=y<=2/3; 0<=z<1 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=0 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop -y,-x,z -symop x,x-y,z -symop -x+y,y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 157 -basisop x,y,z -symbol ccp4 157 -symbol Hall ' P 3 -2' -symbol xHM 'P 3 1 m' -symbol old 'P 3 1 m' -symbol laue '-P 3 2' '-31m' -symbol patt '-P 3 2' '-31m' -symbol pgrp ' P 3 -2' '31m' -hklasu ccp4 'h>=k and k>=0 and (k>0 or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=0 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop y,x,z -symop -x,-x+y,z -symop x-y,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 158 -basisop x,y,z -symbol ccp4 158 -symbol Hall ' P 3 -2"c' -symbol xHM 'P 3 c 1' -symbol old 'P 3 c 1' -symbol laue '-P 3 2"' '-3m1' -symbol patt '-P 3 2"' '-3m1' -symbol pgrp ' P 3 -2"' '3m1' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=2/3; 0<=z<1/2 -mapasu nonz 0<=x<=2/3; 0<=y<=2/3; 0<=z<1/2 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=0 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop -y,-x,z+1/2 -symop x,x-y,z+1/2 -symop -x+y,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 159 -basisop x,y,z -symbol ccp4 159 -symbol Hall ' P 3 -2c' -symbol xHM 'P 3 1 c' -symbol old 'P 3 1 c' -symbol laue '-P 3 2' '-31m' -symbol patt '-P 3 2' '-31m' -symbol pgrp ' P 3 -2' '31m' -hklasu ccp4 'h>=k and k>=0 and (k>0 or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=0 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop y,x,z+1/2 -symop -x,-x+y,z+1/2 -symop x-y,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 160 -basisop x,y,z -symbol ccp4 160 -symbol Hall ' R 3 -2"' -symbol xHM 'R 3 m :H' -symbol old 'H 3 m' -symbol laue '-P 3 2"' '-3m1' -symbol patt '-R 3 2"' '-3m' -symbol pgrp ' P 3 -2"' '3m1' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/3; 0<=y<1/3; 0<=z<1 -mapasu nonz 0<=x<=5/12; 0<=y<1/4; 0<=z<1 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=0 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop -y,-x,z -symop x,x-y,z -symop -x+y,y,z -cenop x,y,z -cenop x+2/3,y+1/3,z+1/3 -cenop x+1/3,y+2/3,z+2/3 -end_spacegroup - -begin_spacegroup -number 160 -basisop -y+z,x+z,-x+y+z -symbol ccp4 1160 -symbol Hall ' R 3 -2" (-y+z,x+z,-x+y+z)' -symbol xHM 'R 3 m :R' -symbol old 'R 3 m' -symbol laue '-P 3* 2' '-3m' -symbol patt '-P 3* 2' '-3m' -symbol pgrp ' P 3* -2' '3m' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<1; 0<=y<1; 0<=z<1 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=0 -symop x,y,z -symop z,x,y -symop y,z,x -symop y,x,z -symop z,y,x -symop x,z,y -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 161 -basisop x,y,z -symbol ccp4 161 -symbol Hall ' R 3 -2"c' -symbol xHM 'R 3 c :H' -symbol old 'H 3 c' -symbol laue '-P 3 2"' '-3m1' -symbol patt '-R 3 2"' '-3m' -symbol pgrp ' P 3 -2"' '3m1' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/3; 0<=y<1/3; 0<=z<1/2 -mapasu nonz 0<=x<=1/3; 0<=y<1/3; 0<=z<1/2 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=0 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop -y,-x,z+1/2 -symop x,x-y,z+1/2 -symop -x+y,y,z+1/2 -cenop x,y,z -cenop x+2/3,y+1/3,z+1/3 -cenop x+1/3,y+2/3,z+2/3 -end_spacegroup - -begin_spacegroup -number 161 -basisop -y+z,x+z,-x+y+z -symbol ccp4 1161 -symbol Hall ' R 3 -2"c (-y+z,x+z,-x+y+z)' -symbol xHM 'R 3 c :R' -symbol old 'R 3 c' -symbol laue '-P 3* 2' '-3m' -symbol patt '-P 3* 2' '-3m' -symbol pgrp ' P 3* -2' '3m' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<1/2; 0<=z<1 -mapasu nonz 0<=x<1/2; 0<=y<1/2; 0<=z<1 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=0 -symop x,y,z -symop z,x,y -symop y,z,x -symop y+1/2,x+1/2,z+1/2 -symop z+1/2,y+1/2,x+1/2 -symop x+1/2,z+1/2,y+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 162 -basisop x,y,z -symbol ccp4 162 -symbol Hall '-P 3 2' -symbol xHM 'P -3 1 m' -symbol old 'P -3 1 2/m' 'P -3 1 m' -symbol laue '-P 3 2' '-31m' -symbol patt '-P 3 2' '-31m' -symbol pgrp '-P 3 2' '-31m' -hklasu ccp4 'h>=k and k>=0 and (k>0 or l>=0)' -mapasu ccp4 0<=x<=2/3; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<=1/2 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop -y,-x,-z -symop x,x-y,-z -symop -x+y,y,-z -symop -x,-y,-z -symop y,-x+y,-z -symop x-y,x,-z -symop y,x,z -symop -x,-x+y,z -symop x-y,-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 163 -basisop x,y,z -symbol ccp4 163 -symbol Hall '-P 3 2c' -symbol xHM 'P -3 1 c' -symbol old 'P -3 1 2/c' 'P -3 1 c' -symbol laue '-P 3 2' '-31m' -symbol patt '-P 3 2' '-31m' -symbol pgrp '-P 3 2' '-31m' -hklasu ccp4 'h>=k and k>=0 and (k>0 or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=2/3; 0<=z<1/3 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop -y,-x,-z+1/2 -symop x,x-y,-z+1/2 -symop -x+y,y,-z+1/2 -symop -x,-y,-z -symop y,-x+y,-z -symop x-y,x,-z -symop y,x,z+1/2 -symop -x,-x+y,z+1/2 -symop x-y,-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 164 -basisop x,y,z -symbol ccp4 164 -symbol Hall '-P 3 2"' -symbol xHM 'P -3 m 1' -symbol old 'P -3 2/m 1' 'P -3 m 1' -symbol laue '-P 3 2"' '-3m1' -symbol patt '-P 3 2"' '-3m1' -symbol pgrp '-P 3 2"' '-3m1' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<=2/3; 0<=y<=1/3; 0<=z<=1 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -mapasu nonz 0<=x<=1/2; -1/3<=y<=0; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop y,x,-z -symop -x,-x+y,-z -symop x-y,-y,-z -symop -x,-y,-z -symop y,-x+y,-z -symop x-y,x,-z -symop -y,-x,z -symop x,x-y,z -symop -x+y,y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 165 -basisop x,y,z -symbol ccp4 165 -symbol Hall '-P 3 2"c' -symbol xHM 'P -3 c 1' -symbol old 'P -3 2/c 1' 'P -3 c 1' -symbol laue '-P 3 2"' '-3m1' -symbol patt '-P 3 2"' '-3m1' -symbol pgrp '-P 3 2"' '-3m1' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1/2 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop y,x,-z+1/2 -symop -x,-x+y,-z+1/2 -symop x-y,-y,-z+1/2 -symop -x,-y,-z -symop y,-x+y,-z -symop x-y,x,-z -symop -y,-x,z+1/2 -symop x,x-y,z+1/2 -symop -x+y,y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 166 -basisop x,y,z -symbol ccp4 166 -symbol Hall '-R 3 2"' -symbol xHM 'R -3 m :H' -symbol old 'H -3 2/m' 'H -3 m' -symbol laue '-P 3 2"' '-3m1' -symbol patt '-R 3 2"' '-3m' -symbol pgrp '-P 3 2"' '-3m1' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/6 -mapasu zero 0<=x<=1/3; 0<=y<=1/6; 0<=z<1 -mapasu nonz 0<=x<=1/3; 0<=y<=1/6; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop y,x,-z -symop -x,-x+y,-z -symop x-y,-y,-z -symop -x,-y,-z -symop y,-x+y,-z -symop x-y,x,-z -symop -y,-x,z -symop x,x-y,z -symop -x+y,y,z -cenop x,y,z -cenop x+2/3,y+1/3,z+1/3 -cenop x+1/3,y+2/3,z+2/3 -end_spacegroup - -begin_spacegroup -number 166 -basisop -y+z,x+z,-x+y+z -symbol ccp4 1166 -symbol Hall '-R 3 2" (-y+z,x+z,-x+y+z)' -symbol xHM 'R -3 m :R' -symbol old 'R -3 2/m' 'R -3 m' -symbol laue '-P 3* 2' '-3m' -symbol patt '-P 3* 2' '-3m' -symbol pgrp '-P 3* 2' '-3m' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop z,x,y -symop y,z,x -symop -y,-x,-z -symop -z,-y,-x -symop -x,-z,-y -symop -x,-y,-z -symop -z,-x,-y -symop -y,-z,-x -symop y,x,z -symop z,y,x -symop x,z,y -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 167 -basisop x,y,z -symbol ccp4 167 -symbol Hall '-R 3 2"c' -symbol xHM 'R -3 c :H' -symbol old 'H -3 2/c' 'H -3 c' -symbol laue '-P 3 2"' '-3m1' -symbol patt '-R 3 2"' '-3m' -symbol pgrp '-P 3 2"' '-3m1' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=1/6; 0<=z<=1/3 -mapasu nonz 0<=x<=1/3; -1/6<=y<=0; 1/12<=z<=7/12 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop -y,x-y,z -symop -x+y,-x,z -symop y,x,-z+1/2 -symop -x,-x+y,-z+1/2 -symop x-y,-y,-z+1/2 -symop -x,-y,-z -symop y,-x+y,-z -symop x-y,x,-z -symop -y,-x,z+1/2 -symop x,x-y,z+1/2 -symop -x+y,y,z+1/2 -cenop x,y,z -cenop x+2/3,y+1/3,z+1/3 -cenop x+1/3,y+2/3,z+2/3 -end_spacegroup - -begin_spacegroup -number 167 -basisop -y+z,x+z,-x+y+z -symbol ccp4 1167 -symbol Hall '-R 3 2"c (-y+z,x+z,-x+y+z)' -symbol xHM 'R -3 c :R' -symbol old 'R -3 2/c' 'R -3 c' -symbol laue '-P 3* 2' '-3m' -symbol patt '-P 3* 2' '-3m' -symbol pgrp '-P 3* 2' '-3m' -hklasu ccp4 'h>=k and k>=0 and (h>k or l>=0)' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; -1/4<=y<=1/4; 0<=z<3/4 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop z,x,y -symop y,z,x -symop -y+1/2,-x+1/2,-z+1/2 -symop -z+1/2,-y+1/2,-x+1/2 -symop -x+1/2,-z+1/2,-y+1/2 -symop -x,-y,-z -symop -z,-x,-y -symop -y,-z,-x -symop y+1/2,x+1/2,z+1/2 -symop z+1/2,y+1/2,x+1/2 -symop x+1/2,z+1/2,y+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 168 -basisop x,y,z -symbol ccp4 168 -symbol Hall ' P 6' -symbol xHM 'P 6' -symbol old 'P 6' -symbol laue '-P 6' '6/m' -symbol patt '-P 6' '6/m' -symbol pgrp ' P 6' '6' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<=2/3; 0<=y<=1/2; 0<=z<1 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=0 -symop x,y,z -symop x-y,x,z -symop -y,x-y,z -symop -x,-y,z -symop -x+y,-x,z -symop y,-x+y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 169 -basisop x,y,z -symbol ccp4 169 -symbol Hall ' P 61' -symbol xHM 'P 61' -symbol old 'P 61' -symbol laue '-P 6' '6/m' -symbol patt '-P 6' '6/m' -symbol pgrp ' P 6' '6' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<1/6 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<1/6 -mapasu nonz 0<=x<1; 0<=y<1; 0<=z<1/6 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=0 -symop x,y,z -symop x-y,x,z+1/6 -symop -y,x-y,z+1/3 -symop -x,-y,z+1/2 -symop -x+y,-x,z+2/3 -symop y,-x+y,z+5/6 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 170 -basisop x,y,z -symbol ccp4 170 -symbol Hall ' P 65' -symbol xHM 'P 65' -symbol old 'P 65' -symbol laue '-P 6' '6/m' -symbol patt '-P 6' '6/m' -symbol pgrp ' P 6' '6' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<1/6 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<1/6 -mapasu nonz 0<=x<1; 0<=y<1; 0<=z<1/6 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=0 -symop x,y,z -symop x-y,x,z+5/6 -symop -y,x-y,z+2/3 -symop -x,-y,z+1/2 -symop -x+y,-x,z+1/3 -symop y,-x+y,z+1/6 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 171 -basisop x,y,z -symbol ccp4 171 -symbol Hall ' P 62' -symbol xHM 'P 62' -symbol old 'P 62' -symbol laue '-P 6' '6/m' -symbol patt '-P 6' '6/m' -symbol pgrp ' P 6' '6' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<1/3 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1/3 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<1/3 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=0 -symop x,y,z -symop x-y,x,z+1/3 -symop -y,x-y,z+2/3 -symop -x,-y,z -symop -x+y,-x,z+1/3 -symop y,-x+y,z+2/3 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 172 -basisop x,y,z -symbol ccp4 172 -symbol Hall ' P 64' -symbol xHM 'P 64' -symbol old 'P 64' -symbol laue '-P 6' '6/m' -symbol patt '-P 6' '6/m' -symbol pgrp ' P 6' '6' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<1/3 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<1/3 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<1/3 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=0 -symop x,y,z -symop x-y,x,z+2/3 -symop -y,x-y,z+1/3 -symop -x,-y,z -symop -x+y,-x,z+2/3 -symop y,-x+y,z+1/3 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 173 -basisop x,y,z -symbol ccp4 173 -symbol Hall ' P 6c' -symbol xHM 'P 63' -symbol old 'P 63' -symbol laue '-P 6' '6/m' -symbol patt '-P 6' '6/m' -symbol pgrp ' P 6' '6' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<=2/3; 0<=y<=2/3; 0<=z<1/2 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=0 -symop x,y,z -symop x-y,x,z+1/2 -symop -y,x-y,z -symop -x,-y,z+1/2 -symop -x+y,-x,z -symop y,-x+y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 174 -basisop x,y,z -symbol ccp4 174 -symbol Hall ' P -6' -symbol xHM 'P -6' -symbol old 'P -6' -symbol laue '-P 6' '6/m' -symbol patt '-P 6' '6/m' -symbol pgrp ' P -6' '-6' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -mapasu nonz 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -symop x,y,z -symop -x+y,-x,-z -symop -y,x-y,z -symop x,y,-z -symop -x+y,-x,z -symop -y,x-y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 175 -basisop x,y,z -symbol ccp4 175 -symbol Hall '-P 6' -symbol xHM 'P 6/m' -symbol old 'P 6/m' -symbol laue '-P 6' '6/m' -symbol patt '-P 6' '6/m' -symbol pgrp '-P 6' '6/m' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<=1/2 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop x-y,x,z -symop -y,x-y,z -symop -x,-y,z -symop -x+y,-x,z -symop y,-x+y,z -symop -x,-y,-z -symop -x+y,-x,-z -symop y,-x+y,-z -symop x,y,-z -symop x-y,x,-z -symop -y,x-y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 176 -basisop x,y,z -symbol ccp4 176 -symbol Hall '-P 6c' -symbol xHM 'P 63/m' -symbol old 'P 63/m' -symbol laue '-P 6' '6/m' -symbol patt '-P 6' '6/m' -symbol pgrp '-P 6' '6/m' -hklasu ccp4 'l>=0 and ((h>=0 and k>0) or (h=0 and k=0))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=2/3; 0<=z<1/3 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop x-y,x,z+1/2 -symop -y,x-y,z -symop -x,-y,z+1/2 -symop -x+y,-x,z -symop y,-x+y,z+1/2 -symop -x,-y,-z -symop -x+y,-x,-z+1/2 -symop y,-x+y,-z -symop x,y,-z+1/2 -symop x-y,x,-z -symop -y,x-y,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 177 -basisop x,y,z -symbol ccp4 177 -symbol Hall ' P 6 2' -symbol xHM 'P 6 2 2' -symbol old 'P 6 2 2' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P 6 2' '622' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<=2/3; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<=1/2 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop x-y,x,z -symop -y,x-y,z -symop -x,-y,z -symop -x+y,-x,z -symop y,-x+y,z -symop -y,-x,-z -symop x-y,-y,-z -symop x,x-y,-z -symop y,x,-z -symop -x+y,y,-z -symop -x,-x+y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 178 -basisop x,y,z -symbol ccp4 178 -symbol Hall ' P 61 2 (x,y,z+5/12)' -symbol xHM 'P 61 2 2' -symbol old 'P 61 2 2' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P 6 2' '622' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/12 -mapasu zero 0<=x<1; 0<=y<1; 0<=z<1/6 -mapasu nonz 0<=x<1; 0<=y<=1/2; -1/12<=z<=1/12 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop x-y,x,z+1/6 -symop -y,x-y,z+1/3 -symop -x,-y,z+1/2 -symop -x+y,-x,z+2/3 -symop y,-x+y,z+5/6 -symop -y,-x,-z+5/6 -symop x-y,-y,-z -symop x,x-y,-z+1/6 -symop y,x,-z+1/3 -symop -x+y,y,-z+1/2 -symop -x,-x+y,-z+2/3 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 179 -basisop x,y,z -symbol ccp4 179 -symbol Hall ' P 65 2 (x,y,z+1/12)' -symbol xHM 'P 65 2 2' -symbol old 'P 65 2 2' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P 6 2' '622' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/12 -mapasu zero 0<=x<=1/2; 0<=y<1; 0<=z<1/3 -mapasu nonz 0<=x<=1/2; 0<=y<1; 1/12<=z<=1/4 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop x-y,x,z+5/6 -symop -y,x-y,z+2/3 -symop -x,-y,z+1/2 -symop -x+y,-x,z+1/3 -symop y,-x+y,z+1/6 -symop -y,-x,-z+1/6 -symop x-y,-y,-z -symop x,x-y,-z+5/6 -symop y,x,-z+2/3 -symop -x+y,y,-z+1/2 -symop -x,-x+y,-z+1/3 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 180 -basisop x,y,z -symbol ccp4 180 -symbol Hall ' P 62 2 (x,y,z+1/3)' -symbol xHM 'P 62 2 2' -symbol old 'P 62 2 2' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P 6 2' '622' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/6 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/6 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<=1/6 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop x-y,x,z+1/3 -symop -y,x-y,z+2/3 -symop -x,-y,z -symop -x+y,-x,z+1/3 -symop y,-x+y,z+2/3 -symop -y,-x,-z+2/3 -symop x-y,-y,-z -symop x,x-y,-z+1/3 -symop y,x,-z+2/3 -symop -x+y,y,-z -symop -x,-x+y,-z+1/3 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 181 -basisop x,y,z -symbol ccp4 181 -symbol Hall ' P 64 2 (x,y,z+1/6)' -symbol xHM 'P 64 2 2' -symbol old 'P 64 2 2' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P 6 2' '622' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/6 -mapasu zero 0<=x<1; 0<=y<=1/2; 0<=z<=1/6 -mapasu nonz 0<=x<1; 0<=y<=1/2; 0<=z<=1/6 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop x-y,x,z+2/3 -symop -y,x-y,z+1/3 -symop -x,-y,z -symop -x+y,-x,z+2/3 -symop y,-x+y,z+1/3 -symop -y,-x,-z+1/3 -symop x-y,-y,-z -symop x,x-y,-z+2/3 -symop y,x,-z+1/3 -symop -x+y,y,-z -symop -x,-x+y,-z+2/3 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 182 -basisop x,y,z -symbol ccp4 182 -symbol Hall ' P 6c 2c' -symbol xHM 'P 63 2 2' -symbol old 'P 63 2 2' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P 6 2' '622' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/4 -mapasu zero 0<=x<=2/3; 0<=y<=2/3; 0<=z<1/3 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1/2 -symop x,y,z -symop x-y,x,z+1/2 -symop -y,x-y,z -symop -x,-y,z+1/2 -symop -x+y,-x,z -symop y,-x+y,z+1/2 -symop -y,-x,-z+1/2 -symop x-y,-y,-z -symop x,x-y,-z+1/2 -symop y,x,-z -symop -x+y,y,-z+1/2 -symop -x,-x+y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 183 -basisop x,y,z -symbol ccp4 183 -symbol Hall ' P 6 -2' -symbol xHM 'P 6 m m' -symbol old 'P 6 m m' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P 6 -2' '6mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -mapasu nonz 0<=x<=1/2; -1/3<=y<=0; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=0 -symop x,y,z -symop x-y,x,z -symop -y,x-y,z -symop -x,-y,z -symop -x+y,-x,z -symop y,-x+y,z -symop y,x,z -symop -x+y,y,z -symop -x,-x+y,z -symop -y,-x,z -symop x-y,-y,z -symop x,x-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 184 -basisop x,y,z -symbol ccp4 184 -symbol Hall ' P 6 -2c' -symbol xHM 'P 6 c c' -symbol old 'P 6 c c' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P 6 -2' '6mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1/2 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=0 -symop x,y,z -symop x-y,x,z -symop -y,x-y,z -symop -x,-y,z -symop -x+y,-x,z -symop y,-x+y,z -symop y,x,z+1/2 -symop -x+y,y,z+1/2 -symop -x,-x+y,z+1/2 -symop -y,-x,z+1/2 -symop x-y,-y,z+1/2 -symop x,x-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 185 -basisop x,y,z -symbol ccp4 185 -symbol Hall ' P 6c -2' -symbol xHM 'P 63 c m' -symbol old 'P 63 c m' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P 6 -2' '6mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1/2 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=0 -symop x,y,z -symop x-y,x,z+1/2 -symop -y,x-y,z -symop -x,-y,z+1/2 -symop -x+y,-x,z -symop y,-x+y,z+1/2 -symop y,x,z -symop -x+y,y,z+1/2 -symop -x,-x+y,z -symop -y,-x,z+1/2 -symop x-y,-y,z -symop x,x-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 186 -basisop x,y,z -symbol ccp4 186 -symbol Hall ' P 6c -2c' -symbol xHM 'P 63 m c' -symbol old 'P 63 m c' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P 6 -2' '6mm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1 -mapasu nonz 0<=x<=1/2; -1/3<=y<=0; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=0 -symop x,y,z -symop x-y,x,z+1/2 -symop -y,x-y,z -symop -x,-y,z+1/2 -symop -x+y,-x,z -symop y,-x+y,z+1/2 -symop y,x,z+1/2 -symop -x+y,y,z -symop -x,-x+y,z+1/2 -symop -y,-x,z -symop x-y,-y,z+1/2 -symop x,x-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 187 -basisop x,y,z -symbol ccp4 187 -symbol Hall ' P -6 2' -symbol xHM 'P -6 m 2' -symbol old 'P -6 m 2' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P -6 2' '-62m' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -mapasu nonz 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -symop x,y,z -symop -x+y,-x,-z -symop -y,x-y,z -symop x,y,-z -symop -x+y,-x,z -symop -y,x-y,-z -symop -y,-x,-z -symop -x+y,y,z -symop x,x-y,-z -symop -y,-x,z -symop -x+y,y,-z -symop x,x-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 188 -basisop x,y,z -symbol ccp4 188 -symbol Hall ' P -6c 2' -symbol xHM 'P -6 c 2' -symbol old 'P -6 c 2' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P -6 2' '-62m' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=2/3; 0<=z<1/3 -mapasu nonz 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/4 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -symop x,y,z -symop -x+y,-x,-z+1/2 -symop -y,x-y,z -symop x,y,-z+1/2 -symop -x+y,-x,z -symop -y,x-y,-z+1/2 -symop -y,-x,-z -symop -x+y,y,z+1/2 -symop x,x-y,-z -symop -y,-x,z+1/2 -symop -x+y,y,-z -symop x,x-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 189 -basisop x,y,z -symbol ccp4 189 -symbol Hall ' P -6 -2' -symbol xHM 'P -6 2 m' -symbol old 'P -6 2 m' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P -6 -2' '-6m2' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<=1/2 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<=1/2 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -symop x,y,z -symop -x+y,-x,-z -symop -y,x-y,z -symop x,y,-z -symop -x+y,-x,z -symop -y,x-y,-z -symop y,x,z -symop x-y,-y,-z -symop -x,-x+y,z -symop y,x,-z -symop x-y,-y,z -symop -x,-x+y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 190 -basisop x,y,z -symbol ccp4 190 -symbol Hall ' P -6c -2c' -symbol xHM 'P -6 2 c' -symbol old 'P -6 2 c' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp ' P -6 -2' '-6m2' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=2/3; 0<=z<1/3 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 1/4<=z<=3/4 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -symop x,y,z -symop -x+y,-x,-z+1/2 -symop -y,x-y,z -symop x,y,-z+1/2 -symop -x+y,-x,z -symop -y,x-y,-z+1/2 -symop y,x,z+1/2 -symop x-y,-y,-z -symop -x,-x+y,z+1/2 -symop y,x,-z -symop x-y,-y,z+1/2 -symop -x,-x+y,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 191 -basisop x,y,z -symbol ccp4 191 -symbol Hall '-P 6 2' -symbol xHM 'P 6/m m m' -symbol old 'P 6/m 2/m 2/m' 'P 6/m m m' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp '-P 6 2' '6/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<=2/3; 0<=y<=1/3; 0<=z<=1/2 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; -1/3<=y<=0; 0<=z<=1/2 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -symop x,y,z -symop x-y,x,z -symop -y,x-y,z -symop -x,-y,z -symop -x+y,-x,z -symop y,-x+y,z -symop -y,-x,-z -symop x-y,-y,-z -symop x,x-y,-z -symop y,x,-z -symop -x+y,y,-z -symop -x,-x+y,-z -symop -x,-y,-z -symop -x+y,-x,-z -symop y,-x+y,-z -symop x,y,-z -symop x-y,x,-z -symop -y,x-y,-z -symop y,x,z -symop -x+y,y,z -symop -x,-x+y,z -symop -y,-x,z -symop x-y,-y,z -symop x,x-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 192 -basisop x,y,z -symbol ccp4 192 -symbol Hall '-P 6 2c' -symbol xHM 'P 6/m c c' -symbol old 'P 6/m 2/c 2/c' 'P 6/m c c' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp '-P 6 2' '6/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1/3 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<=1/4 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -symop x,y,z -symop x-y,x,z -symop -y,x-y,z -symop -x,-y,z -symop -x+y,-x,z -symop y,-x+y,z -symop -y,-x,-z+1/2 -symop x-y,-y,-z+1/2 -symop x,x-y,-z+1/2 -symop y,x,-z+1/2 -symop -x+y,y,-z+1/2 -symop -x,-x+y,-z+1/2 -symop -x,-y,-z -symop -x+y,-x,-z -symop y,-x+y,-z -symop x,y,-z -symop x-y,x,-z -symop -y,x-y,-z -symop y,x,z+1/2 -symop -x+y,y,z+1/2 -symop -x,-x+y,z+1/2 -symop -y,-x,z+1/2 -symop x-y,-y,z+1/2 -symop x,x-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 193 -basisop x,y,z -symbol ccp4 193 -symbol Hall '-P 6c 2' -symbol xHM 'P 63/m c m' -symbol old 'P 63/m 2/c 2/m' 'P 63/m c m' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp '-P 6 2' '6/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=1/3; 0<=z<1/3 -mapasu nonz 0<=x<=2/3; 0<=y<=1/3; 0<=z<=1/4 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -symop x,y,z -symop x-y,x,z+1/2 -symop -y,x-y,z -symop -x,-y,z+1/2 -symop -x+y,-x,z -symop y,-x+y,z+1/2 -symop -y,-x,-z -symop x-y,-y,-z+1/2 -symop x,x-y,-z -symop y,x,-z+1/2 -symop -x+y,y,-z -symop -x,-x+y,-z+1/2 -symop -x,-y,-z -symop -x+y,-x,-z+1/2 -symop y,-x+y,-z -symop x,y,-z+1/2 -symop x-y,x,-z -symop -y,x-y,-z+1/2 -symop y,x,z -symop -x+y,y,z+1/2 -symop -x,-x+y,z -symop -y,-x,z+1/2 -symop x-y,-y,z -symop x,x-y,z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 194 -basisop x,y,z -symbol ccp4 194 -symbol Hall '-P 6c 2c' -symbol xHM 'P 63/m m c' -symbol old 'P 63/m 2/m 2/c' 'P 63/m m c' -symbol laue '-P 6 2' '6/mmm' -symbol patt '-P 6 2' '6/mmm' -symbol pgrp '-P 6 2' '6/mmm' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=2/3; 0<=y<=2/3; 0<=z<1/3 -mapasu nonz 0<=x<=1/2; -1/3<=y<=0; 1/4<=z<=3/4 -cheshire 0<=x<=2/3; 0<=y<=2/3; 0<=z<=1/2 -symop x,y,z -symop x-y,x,z+1/2 -symop -y,x-y,z -symop -x,-y,z+1/2 -symop -x+y,-x,z -symop y,-x+y,z+1/2 -symop -y,-x,-z+1/2 -symop x-y,-y,-z -symop x,x-y,-z+1/2 -symop y,x,-z -symop -x+y,y,-z+1/2 -symop -x,-x+y,-z -symop -x,-y,-z -symop -x+y,-x,-z+1/2 -symop y,-x+y,-z -symop x,y,-z+1/2 -symop x-y,x,-z -symop -y,x-y,-z+1/2 -symop y,x,z+1/2 -symop -x+y,y,z -symop -x,-x+y,z+1/2 -symop -y,-x,z -symop x-y,-y,z+1/2 -symop x,x-y,z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 195 -basisop x,y,z -symbol ccp4 195 -symbol Hall ' P 2 2 3' -symbol xHM 'P 2 3' -symbol old 'P 2 3' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-P 2 2 3' 'm-3' -symbol pgrp ' P 2 2 3' '23' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -symop z,x,y -symop -z,-x,y -symop z,-x,-y -symop -z,x,-y -symop y,z,x -symop y,-z,-x -symop -y,z,-x -symop -y,-z,x -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 196 -basisop x,y,z -symbol ccp4 196 -symbol Hall ' F 2 2 3' -symbol xHM 'F 2 3' -symbol old 'F 2 3' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-F 2 2 3' 'm-3' -symbol pgrp ' P 2 2 3' '23' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -symop z,x,y -symop -z,-x,y -symop z,-x,-y -symop -z,x,-y -symop y,z,x -symop y,-z,-x -symop -y,z,-x -symop -y,-z,x -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 197 -basisop x,y,z -symbol ccp4 197 -symbol Hall ' I 2 2 3' -symbol xHM 'I 2 3' -symbol old 'I 2 3' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-I 2 2 3' 'm-3' -symbol pgrp ' P 2 2 3' '23' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/2 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -symop z,x,y -symop -z,-x,y -symop z,-x,-y -symop -z,x,-y -symop y,z,x -symop y,-z,-x -symop -y,z,-x -symop -y,-z,x -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 198 -basisop x,y,z -symbol ccp4 198 -symbol Hall ' P 2ac 2ab 3' -symbol xHM 'P 21 3' -symbol old 'P 21 3' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-P 2 2 3' 'm-3' -symbol pgrp ' P 2 2 3' '23' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz -1/4<=x<1/4; 0<=y<1/2; 0<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -x+1/2,-y,z+1/2 -symop x+1/2,-y+1/2,-z -symop -x,y+1/2,-z+1/2 -symop z,x,y -symop -z+1/2,-x,y+1/2 -symop z+1/2,-x+1/2,-y -symop -z,x+1/2,-y+1/2 -symop y,z,x -symop y+1/2,-z+1/2,-x -symop -y,z+1/2,-x+1/2 -symop -y+1/2,-z,x+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 199 -basisop x,y,z -symbol ccp4 199 -symbol Hall ' I 2b 2c 3' -symbol xHM 'I 21 3' -symbol old 'I 21 3' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-I 2 2 3' 'm-3' -symbol pgrp ' P 2 2 3' '23' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 0<=y<1/2; 0=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -symop z,x,y -symop -z,-x,y -symop z,-x,-y -symop -z,x,-y -symop y,z,x -symop y,-z,-x -symop -y,z,-x -symop -y,-z,x -symop -x,-y,-z -symop x,y,-z -symop -x,y,z -symop x,-y,z -symop -z,-x,-y -symop z,x,-y -symop -z,x,y -symop z,-x,y -symop -y,-z,-x -symop -y,z,x -symop y,-z,x -symop y,z,-x -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 201 -basisop x-1/4,y-1/4,z-1/4 -symbol ccp4 201 -symbol Hall '-P 2ab 2bc 3 (x-1/4,y-1/4,z-1/4)' -symbol xHM 'P n -3 :1' -symbol old 'P 2/n -3' 'P n -3' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-P 2 2 3' 'm-3' -symbol pgrp '-P 2 2 3' 'm-3' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -symop z,x,y -symop -z,-x,y -symop z,-x,-y -symop -z,x,-y -symop y,z,x -symop y,-z,-x -symop -y,z,-x -symop -y,-z,x -symop -x+1/2,-y+1/2,-z+1/2 -symop x+1/2,y+1/2,-z+1/2 -symop -x+1/2,y+1/2,z+1/2 -symop x+1/2,-y+1/2,z+1/2 -symop -z+1/2,-x+1/2,-y+1/2 -symop z+1/2,x+1/2,-y+1/2 -symop -z+1/2,x+1/2,y+1/2 -symop z+1/2,-x+1/2,y+1/2 -symop -y+1/2,-z+1/2,-x+1/2 -symop -y+1/2,z+1/2,x+1/2 -symop y+1/2,-z+1/2,x+1/2 -symop y+1/2,z+1/2,-x+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 201 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 2ab 2bc 3' -symbol xHM 'P n -3 :2' -symbol old '' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-P 2 2 3' 'm-3' -symbol pgrp '-P 2 2 3' 'm-3' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -x+1/2,-y+1/2,z -symop x,-y+1/2,-z+1/2 -symop -x+1/2,y,-z+1/2 -symop z,x,y -symop -z+1/2,-x+1/2,y -symop z,-x+1/2,-y+1/2 -symop -z+1/2,x,-y+1/2 -symop y,z,x -symop y,-z+1/2,-x+1/2 -symop -y+1/2,z,-x+1/2 -symop -y+1/2,-z+1/2,x -symop -x,-y,-z -symop x+1/2,y+1/2,-z -symop -x,y+1/2,z+1/2 -symop x+1/2,-y,z+1/2 -symop -z,-x,-y -symop z+1/2,x+1/2,-y -symop -z,x+1/2,y+1/2 -symop z+1/2,-x,y+1/2 -symop -y,-z,-x -symop -y,z+1/2,x+1/2 -symop y+1/2,-z,x+1/2 -symop y+1/2,z+1/2,-x -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 202 -basisop x,y,z -symbol ccp4 202 -symbol Hall '-F 2 2 3' -symbol xHM 'F m -3' -symbol old 'F 2/m -3' 'F m -3' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-F 2 2 3' 'm-3' -symbol pgrp '-P 2 2 3' 'm-3' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -symop z,x,y -symop -z,-x,y -symop z,-x,-y -symop -z,x,-y -symop y,z,x -symop y,-z,-x -symop -y,z,-x -symop -y,-z,x -symop -x,-y,-z -symop x,y,-z -symop -x,y,z -symop x,-y,z -symop -z,-x,-y -symop z,x,-y -symop -z,x,y -symop z,-x,y -symop -y,-z,-x -symop -y,z,x -symop y,-z,x -symop y,z,-x -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 203 -basisop x+1/8,y+1/8,z+1/8 -symbol ccp4 203 -symbol Hall '-F 2uv 2vw 3 (x+1/8,y+1/8,z+1/8)' -symbol xHM 'F d -3 :1' -symbol old 'F 2/d -3' 'F d -3' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-F 2 2 3' 'm-3' -symbol pgrp '-P 2 2 3' 'm-3' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/8; 0<=y<=1/8; 0<=z<1 -mapasu nonz 0<=x<=1/8; 0<=y<=1/8; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/2,-y+1/2,z -symop x,-y+1/2,-z+1/2 -symop -x+1/2,y,-z+1/2 -symop z,x,y -symop -z+1/2,-x+1/2,y -symop z,-x+1/2,-y+1/2 -symop -z+1/2,x,-y+1/2 -symop y,z,x -symop y,-z+1/2,-x+1/2 -symop -y+1/2,z,-x+1/2 -symop -y+1/2,-z+1/2,x -symop -x+1/4,-y+1/4,-z+1/4 -symop x+3/4,y+3/4,-z+1/4 -symop -x+1/4,y+3/4,z+3/4 -symop x+3/4,-y+1/4,z+3/4 -symop -z+1/4,-x+1/4,-y+1/4 -symop z+3/4,x+3/4,-y+1/4 -symop -z+1/4,x+3/4,y+3/4 -symop z+3/4,-x+1/4,y+3/4 -symop -y+1/4,-z+1/4,-x+1/4 -symop -y+1/4,z+3/4,x+3/4 -symop y+3/4,-z+1/4,x+3/4 -symop y+3/4,z+3/4,-x+1/4 -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 203 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-F 2uv 2vw 3' -symbol xHM 'F d -3 :2' -symbol old '' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-F 2 2 3' 'm-3' -symbol pgrp '-P 2 2 3' 'm-3' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/8; 0<=y<=1/8; 0<=z<1 -mapasu nonz 0<=x<=1/8; 0<=y<=1/8; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -x+1/4,-y+1/4,z -symop x,-y+1/4,-z+1/4 -symop -x+1/4,y,-z+1/4 -symop z,x,y -symop -z+1/4,-x+1/4,y -symop z,-x+1/4,-y+1/4 -symop -z+1/4,x,-y+1/4 -symop y,z,x -symop y,-z+1/4,-x+1/4 -symop -y+1/4,z,-x+1/4 -symop -y+1/4,-z+1/4,x -symop -x,-y,-z -symop x+3/4,y+3/4,-z -symop -x,y+3/4,z+3/4 -symop x+3/4,-y,z+3/4 -symop -z,-x,-y -symop z+3/4,x+3/4,-y -symop -z,x+3/4,y+3/4 -symop z+3/4,-x,y+3/4 -symop -y,-z,-x -symop -y,z+3/4,x+3/4 -symop y+3/4,-z,x+3/4 -symop y+3/4,z+3/4,-x -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 204 -basisop x,y,z -symbol ccp4 204 -symbol Hall '-I 2 2 3' -symbol xHM 'I m -3' -symbol old 'I 2/m -3' 'I m -3' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-I 2 2 3' 'm-3' -symbol pgrp '-P 2 2 3' 'm-3' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -x,-y,z -symop x,-y,-z -symop -x,y,-z -symop z,x,y -symop -z,-x,y -symop z,-x,-y -symop -z,x,-y -symop y,z,x -symop y,-z,-x -symop -y,z,-x -symop -y,-z,x -symop -x,-y,-z -symop x,y,-z -symop -x,y,z -symop x,-y,z -symop -z,-x,-y -symop z,x,-y -symop -z,x,y -symop z,-x,y -symop -y,-z,-x -symop -y,z,x -symop y,-z,x -symop y,z,-x -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 205 -basisop x,y,z -symbol ccp4 205 -symbol Hall '-P 2ac 2ab 3' -symbol xHM 'P a -3' -symbol old 'P 21/a -3' 'P a -3' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-P 2 2 3' 'm-3' -symbol pgrp '-P 2 2 3' 'm-3' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<1/2; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/4; -1/4<=z<1/4 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -x+1/2,-y,z+1/2 -symop x+1/2,-y+1/2,-z -symop -x,y+1/2,-z+1/2 -symop z,x,y -symop -z+1/2,-x,y+1/2 -symop z+1/2,-x+1/2,-y -symop -z,x+1/2,-y+1/2 -symop y,z,x -symop y+1/2,-z+1/2,-x -symop -y,z+1/2,-x+1/2 -symop -y+1/2,-z,x+1/2 -symop -x,-y,-z -symop x+1/2,y,-z+1/2 -symop -x+1/2,y+1/2,z -symop x,-y+1/2,z+1/2 -symop -z,-x,-y -symop z+1/2,x,-y+1/2 -symop -z+1/2,x+1/2,y -symop z,-x+1/2,y+1/2 -symop -y,-z,-x -symop -y+1/2,z+1/2,x -symop y,-z+1/2,x+1/2 -symop y+1/2,z,-x+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 206 -basisop x,y,z -symbol ccp4 206 -symbol Hall '-I 2b 2c 3' -symbol xHM 'I a -3' -symbol old 'I 21/a -3' 'I a -3' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-I 2 2 3' 'm-3' -symbol pgrp '-P 2 2 3' 'm-3' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -x,-y+1/2,z -symop x,-y,-z+1/2 -symop -x,y+1/2,-z+1/2 -symop z,x,y -symop -z,-x+1/2,y -symop z,-x,-y+1/2 -symop -z,x+1/2,-y+1/2 -symop y,z,x -symop y,-z,-x+1/2 -symop -y,z+1/2,-x+1/2 -symop -y+1/2,-z,x+1/2 -symop -x,-y,-z -symop x,y+1/2,-z -symop -x,y,z+1/2 -symop x,-y+1/2,z+1/2 -symop -z,-x,-y -symop z,x+1/2,-y -symop -z,x,y+1/2 -symop z,-x+1/2,y+1/2 -symop -y,-z,-x -symop -y,z,x+1/2 -symop y,-z+1/2,x+1/2 -symop y+1/2,z,-x+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 207 -basisop x,y,z -symbol ccp4 207 -symbol Hall ' P 4 2 3' -symbol xHM 'P 4 3 2' -symbol old 'P 4 3 2' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-P 4 2 3' 'm-3m' -symbol pgrp ' P 4 2 3' '432' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<1; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z -symop y,x,-z -symop -x,y,-z -symop -y,-x,-z -symop z,x,y -symop -x,z,y -symop -z,-x,y -symop x,-z,y -symop z,-x,-y -symop x,z,-y -symop -z,x,-y -symop -x,-z,-y -symop y,z,x -symop y,-z,-x -symop z,y,-x -symop -y,z,-x -symop -z,-y,-x -symop -y,-z,x -symop z,-y,x -symop -z,y,x -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 208 -basisop x,y,z -symbol ccp4 208 -symbol Hall ' P 4n 2 3' -symbol xHM 'P 42 3 2' -symbol old 'P 42 3 2' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-P 4 2 3' 'm-3m' -symbol pgrp ' P 4 2 3' '432' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<1; 0<=z<=1/4 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -y+1/2,x+1/2,z+1/2 -symop -x,-y,z -symop y+1/2,-x+1/2,z+1/2 -symop x,-y,-z -symop y+1/2,x+1/2,-z+1/2 -symop -x,y,-z -symop -y+1/2,-x+1/2,-z+1/2 -symop z,x,y -symop -x+1/2,z+1/2,y+1/2 -symop -z,-x,y -symop x+1/2,-z+1/2,y+1/2 -symop z,-x,-y -symop x+1/2,z+1/2,-y+1/2 -symop -z,x,-y -symop -x+1/2,-z+1/2,-y+1/2 -symop y,z,x -symop y,-z,-x -symop z+1/2,y+1/2,-x+1/2 -symop -y,z,-x -symop -z+1/2,-y+1/2,-x+1/2 -symop -y,-z,x -symop z+1/2,-y+1/2,x+1/2 -symop -z+1/2,y+1/2,x+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 209 -basisop x,y,z -symbol ccp4 209 -symbol Hall ' F 4 2 3' -symbol xHM 'F 4 3 2' -symbol old 'F 4 3 2' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-F 4 2 3' 'm-3m' -symbol pgrp ' P 4 2 3' '432' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z -symop y,x,-z -symop -x,y,-z -symop -y,-x,-z -symop z,x,y -symop -x,z,y -symop -z,-x,y -symop x,-z,y -symop z,-x,-y -symop x,z,-y -symop -z,x,-y -symop -x,-z,-y -symop y,z,x -symop y,-z,-x -symop z,y,-x -symop -y,z,-x -symop -z,-y,-x -symop -y,-z,x -symop z,-y,x -symop -z,y,x -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 210 -basisop x,y,z -symbol ccp4 210 -symbol Hall ' F 4d 2 3' -symbol xHM 'F 41 3 2' -symbol old 'F 41 3 2' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-F 4 2 3' 'm-3m' -symbol pgrp ' P 4 2 3' '432' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<1; 0<=z<=1/8 -mapasu zero 0<=x<=1/8; 0<=y<=1/8; 0<=z<1 -mapasu nonz 0<=x<=1/8; 0<=y<=1/8; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/4,x+1/4,z+1/4 -symop -x,-y+1/2,z+1/2 -symop y+3/4,-x+1/4,z+3/4 -symop x,-y,-z -symop y+1/4,x+1/4,-z+1/4 -symop -x,y+1/2,-z+1/2 -symop -y+3/4,-x+1/4,-z+3/4 -symop z,x,y -symop -x+1/4,z+1/4,y+1/4 -symop -z,-x+1/2,y+1/2 -symop x+3/4,-z+1/4,y+3/4 -symop z,-x,-y -symop x+1/4,z+1/4,-y+1/4 -symop -z,x+1/2,-y+1/2 -symop -x+3/4,-z+1/4,-y+3/4 -symop y,z,x -symop y+1/2,-z,-x+1/2 -symop z+1/4,y+3/4,-x+3/4 -symop -y+1/2,z+1/2,-x -symop -z+1/4,-y+1/4,-x+1/4 -symop -y,-z,x -symop z+1/4,-y+3/4,x+3/4 -symop -z+3/4,y+3/4,x+1/4 -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 211 -basisop x,y,z -symbol ccp4 211 -symbol Hall ' I 4 2 3' -symbol xHM 'I 4 3 2' -symbol old 'I 4 3 2' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-I 4 2 3' 'm-3m' -symbol pgrp ' P 4 2 3' '432' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z -symop y,x,-z -symop -x,y,-z -symop -y,-x,-z -symop z,x,y -symop -x,z,y -symop -z,-x,y -symop x,-z,y -symop z,-x,-y -symop x,z,-y -symop -z,x,-y -symop -x,-z,-y -symop y,z,x -symop y,-z,-x -symop z,y,-x -symop -y,z,-x -symop -z,-y,-x -symop -y,-z,x -symop z,-y,x -symop -z,y,x -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 212 -basisop x,y,z -symbol ccp4 212 -symbol Hall ' P 4acd 2ab 3' -symbol xHM 'P 43 3 2' -symbol old 'P 43 3 2' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-P 4 2 3' 'm-3m' -symbol pgrp ' P 4 2 3' '432' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/8 -mapasu zero 0<=x<1; 0<=y<=1/8; 0<=z<1 -mapasu nonz 1/8<=x<=3/8; 1/8<=y<=3/8; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -y+3/4,x+1/4,z+3/4 -symop -x+1/2,-y,z+1/2 -symop y+3/4,-x+3/4,z+1/4 -symop x+1/2,-y+1/2,-z -symop y+1/4,x+3/4,-z+3/4 -symop -x,y+1/2,-z+1/2 -symop -y+1/4,-x+1/4,-z+1/4 -symop z,x,y -symop -x+3/4,z+1/4,y+3/4 -symop -z+1/2,-x,y+1/2 -symop x+3/4,-z+3/4,y+1/4 -symop z+1/2,-x+1/2,-y -symop x+1/4,z+3/4,-y+3/4 -symop -z,x+1/2,-y+1/2 -symop -x+1/4,-z+1/4,-y+1/4 -symop y,z,x -symop y+1/2,-z+1/2,-x -symop z+1/4,y+3/4,-x+3/4 -symop -y,z+1/2,-x+1/2 -symop -z+1/4,-y+1/4,-x+1/4 -symop -y+1/2,-z,x+1/2 -symop z+3/4,-y+3/4,x+1/4 -symop -z+3/4,y+1/4,x+3/4 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 213 -basisop x,y,z -symbol ccp4 213 -symbol Hall ' P 4bd 2ab 3' -symbol xHM 'P 41 3 2' -symbol old 'P 41 3 2' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-P 4 2 3' 'm-3m' -symbol pgrp ' P 4 2 3' '432' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/8 -mapasu zero 0<=x<1; 0<=y<=1/8; 0<=z<1 -mapasu nonz 1/8<=x<=3/8; 1/8<=y<=3/8; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -y+1/4,x+3/4,z+1/4 -symop -x+1/2,-y,z+1/2 -symop y+1/4,-x+1/4,z+3/4 -symop x+1/2,-y+1/2,-z -symop y+3/4,x+1/4,-z+1/4 -symop -x,y+1/2,-z+1/2 -symop -y+3/4,-x+3/4,-z+3/4 -symop z,x,y -symop -x+1/4,z+3/4,y+1/4 -symop -z+1/2,-x,y+1/2 -symop x+1/4,-z+1/4,y+3/4 -symop z+1/2,-x+1/2,-y -symop x+3/4,z+1/4,-y+1/4 -symop -z,x+1/2,-y+1/2 -symop -x+3/4,-z+3/4,-y+3/4 -symop y,z,x -symop y+1/2,-z+1/2,-x -symop z+3/4,y+1/4,-x+1/4 -symop -y,z+1/2,-x+1/2 -symop -z+3/4,-y+3/4,-x+3/4 -symop -y+1/2,-z,x+1/2 -symop z+1/4,-y+1/4,x+3/4 -symop -z+1/4,y+3/4,x+1/4 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 214 -basisop x,y,z -symbol ccp4 214 -symbol Hall ' I 4bd 2c 3' -symbol xHM 'I 41 3 2' -symbol old 'I 41 3 2' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-I 4 2 3' 'm-3m' -symbol pgrp ' P 4 2 3' '432' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<1; 0<=z<=1/8 -mapasu zero 0<=x<1; 0<=y<=1/8; 0<=z<1/2 -mapasu nonz -1/8<=x<=1/8; 0<=y<=1/8; 0=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop x,-y,-z -symop -y,-x,z -symop -x,y,-z -symop y,x,z -symop z,x,y -symop x,-z,-y -symop -z,-x,y -symop -x,z,-y -symop z,-x,-y -symop -x,-z,y -symop -z,x,-y -symop x,z,y -symop y,z,x -symop y,-z,-x -symop -z,-y,x -symop -y,z,-x -symop z,y,x -symop -y,-z,x -symop -z,y,-x -symop z,-y,-x -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 216 -basisop x,y,z -symbol ccp4 216 -symbol Hall ' F -4 2 3' -symbol xHM 'F -4 3 m' -symbol old 'F -4 3 m' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-F 4 2 3' 'm-3m' -symbol pgrp ' P -4 2 3' '-43m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop x,-y,-z -symop -y,-x,z -symop -x,y,-z -symop y,x,z -symop z,x,y -symop x,-z,-y -symop -z,-x,y -symop -x,z,-y -symop z,-x,-y -symop -x,-z,y -symop -z,x,-y -symop x,z,y -symop y,z,x -symop y,-z,-x -symop -z,-y,x -symop -y,z,-x -symop z,y,x -symop -y,-z,x -symop -z,y,-x -symop z,-y,-x -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 217 -basisop x,y,z -symbol ccp4 217 -symbol Hall ' I -4 2 3' -symbol xHM 'I -4 3 m' -symbol old 'I -4 3 m' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-I 4 2 3' 'm-3m' -symbol pgrp ' P -4 2 3' '-43m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop y,-x,-z -symop -x,-y,z -symop -y,x,-z -symop x,-y,-z -symop -y,-x,z -symop -x,y,-z -symop y,x,z -symop z,x,y -symop x,-z,-y -symop -z,-x,y -symop -x,z,-y -symop z,-x,-y -symop -x,-z,y -symop -z,x,-y -symop x,z,y -symop y,z,x -symop y,-z,-x -symop -z,-y,x -symop -y,z,-x -symop z,y,x -symop -y,-z,x -symop -z,y,-x -symop z,-y,-x -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 218 -basisop x,y,z -symbol ccp4 218 -symbol Hall ' P -4n 2 3' -symbol xHM 'P -4 3 n' -symbol old 'P -4 3 n' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-P 4 2 3' 'm-3m' -symbol pgrp ' P -4 2 3' '-43m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop y+1/2,-x+1/2,-z+1/2 -symop -x,-y,z -symop -y+1/2,x+1/2,-z+1/2 -symop x,-y,-z -symop -y+1/2,-x+1/2,z+1/2 -symop -x,y,-z -symop y+1/2,x+1/2,z+1/2 -symop z,x,y -symop x+1/2,-z+1/2,-y+1/2 -symop -z,-x,y -symop -x+1/2,z+1/2,-y+1/2 -symop z,-x,-y -symop -x+1/2,-z+1/2,y+1/2 -symop -z,x,-y -symop x+1/2,z+1/2,y+1/2 -symop y,z,x -symop y,-z,-x -symop -z+1/2,-y+1/2,x+1/2 -symop -y,z,-x -symop z+1/2,y+1/2,x+1/2 -symop -y,-z,x -symop -z+1/2,y+1/2,-x+1/2 -symop z+1/2,-y+1/2,-x+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 219 -basisop x,y,z -symbol ccp4 219 -symbol Hall ' F -4a 2 3' -symbol xHM 'F -4 3 c' -symbol old 'F -4 3 c' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-F 4 2 3' 'm-3m' -symbol pgrp ' P -4 2 3' '-43m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop y+1/2,-x,-z -symop -x+1/2,-y+1/2,z -symop -y,x+1/2,-z -symop x,-y,-z -symop -y+1/2,-x,z -symop -x+1/2,y+1/2,-z -symop y,x+1/2,z -symop z,x,y -symop x+1/2,-z,-y -symop -z+1/2,-x+1/2,y -symop -x,z+1/2,-y -symop z,-x,-y -symop -x+1/2,-z,y -symop -z+1/2,x+1/2,-y -symop x,z+1/2,y -symop y,z,x -symop y,-z+1/2,-x+1/2 -symop -z,-y,x+1/2 -symop -y+1/2,z,-x+1/2 -symop z+1/2,y,x -symop -y,-z,x -symop -z,y,-x+1/2 -symop z+1/2,-y+1/2,-x+1/2 -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 220 -basisop x,y,z -symbol ccp4 220 -symbol Hall ' I -4bd 2c 3' -symbol xHM 'I -4 3 d' -symbol old 'I -4 3 d' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-I 4 2 3' 'm-3m' -symbol pgrp ' P -4 2 3' '-43m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz -1/8<=x<=1/8; 0<=y<=1/8; 0=l and l>=h and h>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu nonz 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z -symop y,x,-z -symop -x,y,-z -symop -y,-x,-z -symop z,x,y -symop -x,z,y -symop -z,-x,y -symop x,-z,y -symop z,-x,-y -symop x,z,-y -symop -z,x,-y -symop -x,-z,-y -symop y,z,x -symop y,-z,-x -symop z,y,-x -symop -y,z,-x -symop -z,-y,-x -symop -y,-z,x -symop z,-y,x -symop -z,y,x -symop -x,-y,-z -symop y,-x,-z -symop x,y,-z -symop -y,x,-z -symop -x,y,z -symop -y,-x,z -symop x,-y,z -symop y,x,z -symop -z,-x,-y -symop x,-z,-y -symop z,x,-y -symop -x,z,-y -symop -z,x,y -symop -x,-z,y -symop z,-x,y -symop x,z,y -symop -y,-z,-x -symop -y,z,x -symop -z,-y,x -symop y,-z,x -symop z,y,x -symop y,z,-x -symop -z,y,-x -symop z,-y,-x -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 222 -basisop x-1/4,y-1/4,z-1/4 -symbol ccp4 222 -symbol Hall '-P 4a 2bc 3 (x-1/4,y-1/4,z-1/4)' -symbol xHM 'P n -3 n :1' -symbol old 'P 4/n -3 2/n' 'P n -3 n' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-P 4 2 3' 'm-3m' -symbol pgrp '-P 4 2 3' 'm-3m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z -symop y,x,-z -symop -x,y,-z -symop -y,-x,-z -symop z,x,y -symop -x,z,y -symop -z,-x,y -symop x,-z,y -symop z,-x,-y -symop x,z,-y -symop -z,x,-y -symop -x,-z,-y -symop y,z,x -symop y,-z,-x -symop z,y,-x -symop -y,z,-x -symop -z,-y,-x -symop -y,-z,x -symop z,-y,x -symop -z,y,x -symop -x+1/2,-y+1/2,-z+1/2 -symop y+1/2,-x+1/2,-z+1/2 -symop x+1/2,y+1/2,-z+1/2 -symop -y+1/2,x+1/2,-z+1/2 -symop -x+1/2,y+1/2,z+1/2 -symop -y+1/2,-x+1/2,z+1/2 -symop x+1/2,-y+1/2,z+1/2 -symop y+1/2,x+1/2,z+1/2 -symop -z+1/2,-x+1/2,-y+1/2 -symop x+1/2,-z+1/2,-y+1/2 -symop z+1/2,x+1/2,-y+1/2 -symop -x+1/2,z+1/2,-y+1/2 -symop -z+1/2,x+1/2,y+1/2 -symop -x+1/2,-z+1/2,y+1/2 -symop z+1/2,-x+1/2,y+1/2 -symop x+1/2,z+1/2,y+1/2 -symop -y+1/2,-z+1/2,-x+1/2 -symop -y+1/2,z+1/2,x+1/2 -symop -z+1/2,-y+1/2,x+1/2 -symop y+1/2,-z+1/2,x+1/2 -symop z+1/2,y+1/2,x+1/2 -symop y+1/2,z+1/2,-x+1/2 -symop -z+1/2,y+1/2,-x+1/2 -symop z+1/2,-y+1/2,-x+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 222 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 4a 2bc 3' -symbol xHM 'P n -3 n :2' -symbol old '' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-P 4 2 3' 'm-3m' -symbol pgrp '-P 4 2 3' 'm-3m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 1/4<=z<=3/4 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -y+1/2,x,z -symop -x+1/2,-y+1/2,z -symop y,-x+1/2,z -symop x,-y+1/2,-z+1/2 -symop y,x,-z+1/2 -symop -x+1/2,y,-z+1/2 -symop -y+1/2,-x+1/2,-z+1/2 -symop z,x,y -symop -x+1/2,z,y -symop -z+1/2,-x+1/2,y -symop x,-z+1/2,y -symop z,-x+1/2,-y+1/2 -symop x,z,-y+1/2 -symop -z+1/2,x,-y+1/2 -symop -x+1/2,-z+1/2,-y+1/2 -symop y,z,x -symop y,-z+1/2,-x+1/2 -symop z,y,-x+1/2 -symop -y+1/2,z,-x+1/2 -symop -z+1/2,-y+1/2,-x+1/2 -symop -y+1/2,-z+1/2,x -symop z,-y+1/2,x -symop -z+1/2,y,x -symop -x,-y,-z -symop y+1/2,-x,-z -symop x+1/2,y+1/2,-z -symop -y,x+1/2,-z -symop -x,y+1/2,z+1/2 -symop -y,-x,z+1/2 -symop x+1/2,-y,z+1/2 -symop y+1/2,x+1/2,z+1/2 -symop -z,-x,-y -symop x+1/2,-z,-y -symop z+1/2,x+1/2,-y -symop -x,z+1/2,-y -symop -z,x+1/2,y+1/2 -symop -x,-z,y+1/2 -symop z+1/2,-x,y+1/2 -symop x+1/2,z+1/2,y+1/2 -symop -y,-z,-x -symop -y,z+1/2,x+1/2 -symop -z,-y,x+1/2 -symop y+1/2,-z,x+1/2 -symop z+1/2,y+1/2,x+1/2 -symop y+1/2,z+1/2,-x -symop -z,y+1/2,-x -symop z+1/2,-y,-x -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 223 -basisop x,y,z -symbol ccp4 223 -symbol Hall '-P 4n 2 3' -symbol xHM 'P m -3 n' -symbol old 'P 42/m -3 2/n' 'P m -3 n' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-P 4 2 3' 'm-3m' -symbol pgrp '-P 4 2 3' 'm-3m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -y+1/2,x+1/2,z+1/2 -symop -x,-y,z -symop y+1/2,-x+1/2,z+1/2 -symop x,-y,-z -symop y+1/2,x+1/2,-z+1/2 -symop -x,y,-z -symop -y+1/2,-x+1/2,-z+1/2 -symop z,x,y -symop -x+1/2,z+1/2,y+1/2 -symop -z,-x,y -symop x+1/2,-z+1/2,y+1/2 -symop z,-x,-y -symop x+1/2,z+1/2,-y+1/2 -symop -z,x,-y -symop -x+1/2,-z+1/2,-y+1/2 -symop y,z,x -symop y,-z,-x -symop z+1/2,y+1/2,-x+1/2 -symop -y,z,-x -symop -z+1/2,-y+1/2,-x+1/2 -symop -y,-z,x -symop z+1/2,-y+1/2,x+1/2 -symop -z+1/2,y+1/2,x+1/2 -symop -x,-y,-z -symop y+1/2,-x+1/2,-z+1/2 -symop x,y,-z -symop -y+1/2,x+1/2,-z+1/2 -symop -x,y,z -symop -y+1/2,-x+1/2,z+1/2 -symop x,-y,z -symop y+1/2,x+1/2,z+1/2 -symop -z,-x,-y -symop x+1/2,-z+1/2,-y+1/2 -symop z,x,-y -symop -x+1/2,z+1/2,-y+1/2 -symop -z,x,y -symop -x+1/2,-z+1/2,y+1/2 -symop z,-x,y -symop x+1/2,z+1/2,y+1/2 -symop -y,-z,-x -symop -y,z,x -symop -z+1/2,-y+1/2,x+1/2 -symop y,-z,x -symop z+1/2,y+1/2,x+1/2 -symop y,z,-x -symop -z+1/2,y+1/2,-x+1/2 -symop z+1/2,-y+1/2,-x+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 224 -basisop x+1/4,y+1/4,z+1/4 -symbol ccp4 224 -symbol Hall '-P 4bc 2bc 3 (x+1/4,y+1/4,z+1/4)' -symbol xHM 'P n -3 m :1' -symbol old 'P 42/n -3 2/m' 'P n -3 m' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-P 4 2 3' 'm-3m' -symbol pgrp '-P 4 2 3' 'm-3m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -y+1/2,x+1/2,z+1/2 -symop -x,-y,z -symop y+1/2,-x+1/2,z+1/2 -symop x,-y,-z -symop y+1/2,x+1/2,-z+1/2 -symop -x,y,-z -symop -y+1/2,-x+1/2,-z+1/2 -symop z,x,y -symop -x+1/2,z+1/2,y+1/2 -symop -z,-x,y -symop x+1/2,-z+1/2,y+1/2 -symop z,-x,-y -symop x+1/2,z+1/2,-y+1/2 -symop -z,x,-y -symop -x+1/2,-z+1/2,-y+1/2 -symop y,z,x -symop y,-z,-x -symop z+1/2,y+1/2,-x+1/2 -symop -y,z,-x -symop -z+1/2,-y+1/2,-x+1/2 -symop -y,-z,x -symop z+1/2,-y+1/2,x+1/2 -symop -z+1/2,y+1/2,x+1/2 -symop -x+1/2,-y+1/2,-z+1/2 -symop y,-x,-z -symop x+1/2,y+1/2,-z+1/2 -symop -y,x,-z -symop -x+1/2,y+1/2,z+1/2 -symop -y,-x,z -symop x+1/2,-y+1/2,z+1/2 -symop y,x,z -symop -z+1/2,-x+1/2,-y+1/2 -symop x,-z,-y -symop z+1/2,x+1/2,-y+1/2 -symop -x,z,-y -symop -z+1/2,x+1/2,y+1/2 -symop -x,-z,y -symop z+1/2,-x+1/2,y+1/2 -symop x,z,y -symop -y+1/2,-z+1/2,-x+1/2 -symop -y+1/2,z+1/2,x+1/2 -symop -z,-y,x -symop y+1/2,-z+1/2,x+1/2 -symop z,y,x -symop y+1/2,z+1/2,-x+1/2 -symop -z,y,-x -symop z,-y,-x -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 224 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-P 4bc 2bc 3' -symbol xHM 'P n -3 m :2' -symbol old '' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-P 4 2 3' 'm-3m' -symbol pgrp '-P 4 2 3' 'm-3m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -y,x+1/2,z+1/2 -symop -x+1/2,-y+1/2,z -symop y+1/2,-x,z+1/2 -symop x,-y+1/2,-z+1/2 -symop y+1/2,x+1/2,-z -symop -x+1/2,y,-z+1/2 -symop -y,-x,-z -symop z,x,y -symop -x,z+1/2,y+1/2 -symop -z+1/2,-x+1/2,y -symop x+1/2,-z,y+1/2 -symop z,-x+1/2,-y+1/2 -symop x+1/2,z+1/2,-y -symop -z+1/2,x,-y+1/2 -symop -x,-z,-y -symop y,z,x -symop y,-z+1/2,-x+1/2 -symop z+1/2,y+1/2,-x -symop -y+1/2,z,-x+1/2 -symop -z,-y,-x -symop -y+1/2,-z+1/2,x -symop z+1/2,-y,x+1/2 -symop -z,y+1/2,x+1/2 -symop -x,-y,-z -symop y,-x+1/2,-z+1/2 -symop x+1/2,y+1/2,-z -symop -y+1/2,x,-z+1/2 -symop -x,y+1/2,z+1/2 -symop -y+1/2,-x+1/2,z -symop x+1/2,-y,z+1/2 -symop y,x,z -symop -z,-x,-y -symop x,-z+1/2,-y+1/2 -symop z+1/2,x+1/2,-y -symop -x+1/2,z,-y+1/2 -symop -z,x+1/2,y+1/2 -symop -x+1/2,-z+1/2,y -symop z+1/2,-x,y+1/2 -symop x,z,y -symop -y,-z,-x -symop -y,z+1/2,x+1/2 -symop -z+1/2,-y+1/2,x -symop y+1/2,-z,x+1/2 -symop z,y,x -symop y+1/2,z+1/2,-x -symop -z+1/2,y,-x+1/2 -symop z,-y+1/2,-x+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 225 -basisop x,y,z -symbol ccp4 225 -symbol Hall '-F 4 2 3' -symbol xHM 'F m -3 m' -symbol old 'F 4/m -3 2/m' 'F m -3 m' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-F 4 2 3' 'm-3m' -symbol pgrp '-P 4 2 3' 'm-3m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/4; 0<=z<=1/4 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z -symop y,x,-z -symop -x,y,-z -symop -y,-x,-z -symop z,x,y -symop -x,z,y -symop -z,-x,y -symop x,-z,y -symop z,-x,-y -symop x,z,-y -symop -z,x,-y -symop -x,-z,-y -symop y,z,x -symop y,-z,-x -symop z,y,-x -symop -y,z,-x -symop -z,-y,-x -symop -y,-z,x -symop z,-y,x -symop -z,y,x -symop -x,-y,-z -symop y,-x,-z -symop x,y,-z -symop -y,x,-z -symop -x,y,z -symop -y,-x,z -symop x,-y,z -symop y,x,z -symop -z,-x,-y -symop x,-z,-y -symop z,x,-y -symop -x,z,-y -symop -z,x,y -symop -x,-z,y -symop z,-x,y -symop x,z,y -symop -y,-z,-x -symop -y,z,x -symop -z,-y,x -symop y,-z,x -symop z,y,x -symop y,z,-x -symop -z,y,-x -symop z,-y,-x -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 226 -basisop x,y,z -symbol ccp4 226 -symbol Hall '-F 4a 2 3' -symbol xHM 'F m -3 c' -symbol old 'F 4/m -3 2/c' 'F m -3 c' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-F 4 2 3' 'm-3m' -symbol pgrp '-P 4 2 3' 'm-3m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/4 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/4 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x,z -symop -x+1/2,-y+1/2,z -symop y,-x+1/2,z -symop x,-y,-z -symop y+1/2,x,-z -symop -x+1/2,y+1/2,-z -symop -y,-x+1/2,-z -symop z,x,y -symop -x+1/2,z,y -symop -z+1/2,-x+1/2,y -symop x,-z+1/2,y -symop z,-x,-y -symop x+1/2,z,-y -symop -z+1/2,x+1/2,-y -symop -x,-z+1/2,-y -symop y,z,x -symop y,-z+1/2,-x+1/2 -symop z,y,-x+1/2 -symop -y+1/2,z,-x+1/2 -symop -z+1/2,-y,-x -symop -y,-z,x -symop z,-y,x+1/2 -symop -z+1/2,y+1/2,x+1/2 -symop -x,-y,-z -symop y+1/2,-x,-z -symop x+1/2,y+1/2,-z -symop -y,x+1/2,-z -symop -x,y,z -symop -y+1/2,-x,z -symop x+1/2,-y+1/2,z -symop y,x+1/2,z -symop -z,-x,-y -symop x+1/2,-z,-y -symop z+1/2,x+1/2,-y -symop -x,z+1/2,-y -symop -z,x,y -symop -x+1/2,-z,y -symop z+1/2,-x+1/2,y -symop x,z+1/2,y -symop -y,-z,-x -symop -y,z+1/2,x+1/2 -symop -z,-y,x+1/2 -symop y+1/2,-z,x+1/2 -symop z+1/2,y,x -symop y,z,-x -symop -z,y,-x+1/2 -symop z+1/2,-y+1/2,-x+1/2 -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 227 -basisop x+1/8,y+1/8,z+1/8 -symbol ccp4 227 -symbol Hall '-F 4vw 2vw 3 (x+1/8,y+1/8,z+1/8)' -symbol xHM 'F d -3 m :1' -symbol old 'F 41/d -3 2/m' 'F d -3 m' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-F 4 2 3' 'm-3m' -symbol pgrp '-P 4 2 3' 'm-3m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/8; 0<=y<=1/8; 0<=z<1 -mapasu nonz 0<=x<=1/8; 0<=y<=1/8; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/4,x+1/4,z+1/4 -symop -x,-y+1/2,z+1/2 -symop y+3/4,-x+1/4,z+3/4 -symop x,-y+1/2,-z+1/2 -symop y+3/4,x+1/4,-z+3/4 -symop -x,y,-z -symop -y+1/4,-x+1/4,-z+1/4 -symop z,x,y -symop -x+1/4,z+1/4,y+1/4 -symop -z,-x+1/2,y+1/2 -symop x+3/4,-z+1/4,y+3/4 -symop z,-x+1/2,-y+1/2 -symop x+3/4,z+1/4,-y+3/4 -symop -z,x,-y -symop -x+1/4,-z+1/4,-y+1/4 -symop y,z,x -symop y+1/2,-z,-x+1/2 -symop z+1/4,y+3/4,-x+3/4 -symop -y+1/2,z+1/2,-x -symop -z+1/4,-y+3/4,-x+3/4 -symop -y+1/2,-z+1/2,x -symop z+1/4,-y+1/4,x+1/4 -symop -z+3/4,y+1/4,x+3/4 -symop -x+1/4,-y+1/4,-z+1/4 -symop y,-x,-z -symop x+1/4,y+3/4,-z+3/4 -symop -y+1/2,x,-z+1/2 -symop -x+1/4,y+3/4,z+3/4 -symop -y+1/2,-x,z+1/2 -symop x+1/4,-y+1/4,z+1/4 -symop y,x,z -symop -z+1/4,-x+1/4,-y+1/4 -symop x,-z,-y -symop z+1/4,x+3/4,-y+3/4 -symop -x+1/2,z,-y+1/2 -symop -z+1/4,x+3/4,y+3/4 -symop -x+1/2,-z,y+1/2 -symop z+1/4,-x+1/4,y+1/4 -symop x,z,y -symop -y+1/4,-z+1/4,-x+1/4 -symop -y+3/4,z+1/4,x+3/4 -symop -z,-y+1/2,x+1/2 -symop y+3/4,-z+3/4,x+1/4 -symop z,y+1/2,x+1/2 -symop y+3/4,z+3/4,-x+1/4 -symop -z,y,-x -symop z+1/2,-y,-x+1/2 -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 227 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-F 4vw 2vw 3' -symbol xHM 'F d -3 m :2' -symbol old '' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-F 4 2 3' 'm-3m' -symbol pgrp '-P 4 2 3' 'm-3m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/8; 0<=y<=1/8; 0<=z<1 -mapasu nonz 0<=x<=1/8; 0<=y<=1/8; 0<=z<1 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y,x+1/4,z+1/4 -symop -x+3/4,-y+1/4,z+1/2 -symop y+3/4,-x,z+3/4 -symop x,-y+1/4,-z+1/4 -symop y+3/4,x+1/4,-z+1/2 -symop -x+3/4,y,-z+3/4 -symop -y,-x,-z -symop z,x,y -symop -x,z+1/4,y+1/4 -symop -z+3/4,-x+1/4,y+1/2 -symop x+3/4,-z,y+3/4 -symop z,-x+1/4,-y+1/4 -symop x+3/4,z+1/4,-y+1/2 -symop -z+3/4,x,-y+3/4 -symop -x,-z,-y -symop y,z,x -symop y+1/2,-z+3/4,-x+1/4 -symop z+1/4,y+3/4,-x+1/2 -symop -y+1/4,z+1/2,-x+3/4 -symop -z,-y+1/2,-x+1/2 -symop -y+1/4,-z+1/4,x -symop z+1/4,-y,x+1/4 -symop -z+1/2,y+1/4,x+3/4 -symop -x,-y,-z -symop y,-x+3/4,-z+3/4 -symop x+1/4,y+3/4,-z+1/2 -symop -y+1/4,x,-z+1/4 -symop -x,y+3/4,z+3/4 -symop -y+1/4,-x+3/4,z+1/2 -symop x+1/4,-y,z+1/4 -symop y,x,z -symop -z,-x,-y -symop x,-z+3/4,-y+3/4 -symop z+1/4,x+3/4,-y+1/2 -symop -x+1/4,z,-y+1/4 -symop -z,x+3/4,y+3/4 -symop -x+1/4,-z+3/4,y+1/2 -symop z+1/4,-x,y+1/4 -symop x,z,y -symop -y,-z,-x -symop -y+1/2,z+1/4,x+3/4 -symop -z+3/4,-y+1/4,x+1/2 -symop y+3/4,-z+1/2,x+1/4 -symop z,y+1/2,x+1/2 -symop y+3/4,z+3/4,-x -symop -z+3/4,y,-x+3/4 -symop z+1/2,-y+3/4,-x+1/4 -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 228 -basisop x-1/8,y-1/8,z-1/8 -symbol ccp4 228 -symbol Hall '-F 4ud 2vw 3 (x-1/8,y-1/8,z-1/8)' -symbol xHM 'F d -3 c :1' -symbol old 'F d -3 c' 'F 41/d -3 2/c' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-F 4 2 3' 'm-3m' -symbol pgrp '-P 4 2 3' 'm-3m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/8; 0<=y<=1/8; 0<=z<1/2 -mapasu nonz 0<=x<=1/8; 0<=y<=1/8; 0<=z<1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/4,x+1/4,z+1/4 -symop -x,-y+1/2,z+1/2 -symop y+3/4,-x+1/4,z+3/4 -symop x,-y,-z -symop y+1/4,x+1/4,-z+1/4 -symop -x,y+1/2,-z+1/2 -symop -y+3/4,-x+1/4,-z+3/4 -symop z,x,y -symop -x+1/4,z+1/4,y+1/4 -symop -z,-x+1/2,y+1/2 -symop x+3/4,-z+1/4,y+3/4 -symop z,-x,-y -symop x+1/4,z+1/4,-y+1/4 -symop -z,x+1/2,-y+1/2 -symop -x+3/4,-z+1/4,-y+3/4 -symop y,z,x -symop y+1/2,-z,-x+1/2 -symop z+1/4,y+3/4,-x+3/4 -symop -y+1/2,z+1/2,-x -symop -z+1/4,-y+1/4,-x+1/4 -symop -y,-z,x -symop z+1/4,-y+3/4,x+3/4 -symop -z+3/4,y+3/4,x+1/4 -symop -x+3/4,-y+3/4,-z+3/4 -symop y+1/2,-x+1/2,-z+1/2 -symop x+3/4,y+1/4,-z+1/4 -symop -y,x+1/2,-z -symop -x+3/4,y+3/4,z+3/4 -symop -y+1/2,-x+1/2,z+1/2 -symop x+3/4,-y+1/4,z+1/4 -symop y,x+1/2,z -symop -z+3/4,-x+3/4,-y+3/4 -symop x+1/2,-z+1/2,-y+1/2 -symop z+3/4,x+1/4,-y+1/4 -symop -x,z+1/2,-y -symop -z+3/4,x+3/4,y+3/4 -symop -x+1/2,-z+1/2,y+1/2 -symop z+3/4,-x+1/4,y+1/4 -symop x,z+1/2,y -symop -y+3/4,-z+3/4,-x+3/4 -symop -y+1/4,z+3/4,x+1/4 -symop -z+1/2,-y,x -symop y+1/4,-z+1/4,x+3/4 -symop z+1/2,y+1/2,x+1/2 -symop y+3/4,z+3/4,-x+3/4 -symop -z+1/2,y,-x -symop z,-y,-x+1/2 -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 228 -basisop x,y,z -symbol ccp4 0 -symbol Hall '-F 4ud 2vw 3' -symbol xHM 'F d -3 c :2' -symbol old '' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-F 4 2 3' 'm-3m' -symbol pgrp '-P 4 2 3' 'm-3m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/8; 0<=y<=1/8; 0<=z<1/2 -mapasu nonz 0<=x<=1/8; 0<=y<=1/8; 0<=z<1/2 -cheshire 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -symop x,y,z -symop -y+1/2,x+1/4,z+1/4 -symop -x+1/4,-y+3/4,z+1/2 -symop y+3/4,-x+1/2,z+3/4 -symop x,-y+1/4,-z+1/4 -symop y+1/4,x+1/4,-z+1/2 -symop -x+1/4,y+1/2,-z+3/4 -symop -y,-x+1/2,-z -symop z,x,y -symop -x+1/2,z+1/4,y+1/4 -symop -z+1/4,-x+3/4,y+1/2 -symop x+3/4,-z+1/2,y+3/4 -symop z,-x+1/4,-y+1/4 -symop x+1/4,z+1/4,-y+1/2 -symop -z+1/4,x+1/2,-y+3/4 -symop -x,-z+1/2,-y -symop y,z,x -symop y+1/2,-z+1/4,-x+3/4 -symop z+1/4,y+3/4,-x -symop -y+3/4,z+1/2,-x+1/4 -symop -z+1/2,-y+1/2,-x+1/2 -symop -y+1/4,-z+1/4,x -symop z+1/4,-y,x+3/4 -symop -z,y+3/4,x+1/4 -symop -x,-y,-z -symop y+1/2,-x+3/4,-z+3/4 -symop x+3/4,y+1/4,-z+1/2 -symop -y+1/4,x+1/2,-z+1/4 -symop -x,y+3/4,z+3/4 -symop -y+3/4,-x+3/4,z+1/2 -symop x+3/4,-y+1/2,z+1/4 -symop y,x+1/2,z -symop -z,-x,-y -symop x+1/2,-z+3/4,-y+3/4 -symop z+3/4,x+1/4,-y+1/2 -symop -x+1/4,z+1/2,-y+1/4 -symop -z,x+3/4,y+3/4 -symop -x+3/4,-z+3/4,y+1/2 -symop z+3/4,-x+1/2,y+1/4 -symop x,z+1/2,y -symop -y,-z,-x -symop -y+1/2,z+3/4,x+1/4 -symop -z+3/4,-y+1/4,x -symop y+1/4,-z+1/2,x+3/4 -symop z+1/2,y+1/2,x+1/2 -symop y+3/4,z+3/4,-x -symop -z+3/4,y,-x+1/4 -symop z,-y+1/4,-x+3/4 -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 229 -basisop x,y,z -symbol ccp4 229 -symbol Hall '-I 4 2 3' -symbol xHM 'I m -3 m' -symbol old 'I 4/m -3 2/m' 'I m -3 m' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-I 4 2 3' 'm-3m' -symbol pgrp '-P 4 2 3' 'm-3m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/4 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<=1/4; 0<=y<=1/4; 0<=z<=1/2 -cheshire 0<=x<=1; 0<=y<=1; 0<=z<=1 -symop x,y,z -symop -y,x,z -symop -x,-y,z -symop y,-x,z -symop x,-y,-z -symop y,x,-z -symop -x,y,-z -symop -y,-x,-z -symop z,x,y -symop -x,z,y -symop -z,-x,y -symop x,-z,y -symop z,-x,-y -symop x,z,-y -symop -z,x,-y -symop -x,-z,-y -symop y,z,x -symop y,-z,-x -symop z,y,-x -symop -y,z,-x -symop -z,-y,-x -symop -y,-z,x -symop z,-y,x -symop -z,y,x -symop -x,-y,-z -symop y,-x,-z -symop x,y,-z -symop -y,x,-z -symop -x,y,z -symop -y,-x,z -symop x,-y,z -symop y,x,z -symop -z,-x,-y -symop x,-z,-y -symop z,x,-y -symop -x,z,-y -symop -z,x,y -symop -x,-z,y -symop z,-x,y -symop x,z,y -symop -y,-z,-x -symop -y,z,x -symop -z,-y,x -symop y,-z,x -symop z,y,x -symop y,z,-x -symop -z,y,-x -symop z,-y,-x -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 230 -basisop x,y,z -symbol ccp4 230 -symbol Hall '-I 4bd 2c 3' -symbol xHM 'I a -3 d' -symbol old 'I 41/a -3 2/d' 'I a -3 d' -symbol laue '-P 4 2 3' 'm-3m' -symbol patt '-I 4 2 3' 'm-3m' -symbol pgrp '-P 4 2 3' 'm-3m' -hklasu ccp4 'k>=l and l>=h and h>=0' -mapasu ccp4 0<=x<-1; 0<=y<-1; 0<=z<-1 -mapasu zero 0<=x<=1/8; 0<=y<=1/8; 0<=z<1 -mapasu nonz 0<=x<=1/8; -1/8<=y<=0; 1/8=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<1; 0<=y<1/2; 0<=z<1 -mapasu zero 0<=x<=1/4; 0<=y<1; 0<=z<1 -mapasu nonz 0<=x<-1; 0<=y<-1; 0<=z<-1 -cheshire -symop x,y,z -symop -x+1/2,y,-z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 5 -basisop x+1/4,y+1/4,z -symbol ccp4 3005 -symbol Hall ' C 2y (x+1/4,y+1/4,z)' -symbol xHM 'C 1 21 1' -symbol old 'C 1 21 1' -symbol laue '-P 2y' '2/m' -symbol patt '-C 2y' '2/m' -symbol pgrp ' P 2y' '2' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<=1/4; 0<=y<1; 0<=z<1 -mapasu zero 0<=x<1; 0<=y<1/2; 0<=z<=1/2 -mapasu nonz 0<=x<-1; 0<=y<-1; 0<=z<-1 -cheshire -symop x,y,z -symop -x+1/2,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 8 -basisop -x,z,y -symbol ccp4 1008 -symbol Hall ' B -2' -symbol xHM 'B 1 1 m' -symbol old 'B 1 1 m' -symbol laue '-P 2' '2/m' -symbol patt '-B 2' '2/m' -symbol pgrp ' P -2' 'm' -hklasu ccp4 'k>=0 and (l>0 or (l=0 and h>=0))' -mapasu ccp4 0<=x<1; 0<=y<1/4; 0<=z<1 -mapasu zero 0<=x<1/2; 0<=y<=1; 0<=z<1/2 -mapasu nonz 0<=x<1/2; 0<=y<=1; 0<=z<1/2 -cheshire -symop x,y,z -symop x,y,-z -cenop x,y,z -cenop x+1/2,y,z+1/2 -end_spacegroup - -begin_spacegroup -number 18 -basisop x+1/4,y+1/4,z -symbol ccp4 1018 -symbol Hall ' P 2 2ab (x+1/4,y+1/4,z)' -symbol xHM '' -symbol old 'P 21 21 2 (a)' -symbol laue '-P 2 2' 'mmm' -symbol patt '-P 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<-1; 0<=y<-1; 0<=z<-1 -cheshire -symop x,y,z -symop -x+1/2,-y+1/2,z -symop x+1/2,-y,-z -symop -x,y+1/2,-z -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 20 -basisop x+1/4,y,z -symbol ccp4 1020 -symbol Hall ' C 2c 2 (x+1/4,y,z)' -symbol xHM '' -symbol old 'C 2 2 21a)' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu zero 0<=x<=1/4; 0<=y<=1/2; 0<=z<1 -mapasu nonz 0<=x<-1; 0<=y<-1; 0<=z<-1 -cheshire -symop x,y,z -symop -x+1/2,-y,z+1/2 -symop x,-y,-z -symop -x+1/2,y,-z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 21 -basisop x+1/4,y+1/4,z -symbol ccp4 1021 -symbol Hall ' C 2 2 (x+1/4,y+1/4,z)' -symbol xHM '' -symbol old 'C 2 2 2a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-C 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<=1/2 -mapasu nonz 0<=x<-1; 0<=y<-1; 0<=z<-1 -cheshire -symop x,y,z -symop -x+1/2,-y+1/2,z -symop x,-y+1/2,-z -symop -x+1/2,y,-z -cenop x,y,z -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 22 -basisop x,y,z+1/4 -symbol ccp4 1022 -symbol Hall ' F 2 2 (x,y,z+1/4)' -symbol xHM '' -symbol old 'F 2 2 2a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-F 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<-1; 0<=y<-1; 0<=z<-1 -cheshire -symop x,y,z -symop -x,-y,z -symop x,-y,-z+1/2 -symop -x,y,-z+1/2 -cenop x,y,z -cenop x,y+1/2,z+1/2 -cenop x+1/2,y,z+1/2 -cenop x+1/2,y+1/2,z -end_spacegroup - -begin_spacegroup -number 23 -basisop x-1/4,y+1/4,z-1/4 -symbol ccp4 1023 -symbol Hall ' I 2 2 (x-1/4,y+1/4,z-1/4)' -symbol xHM '' -symbol old 'I 2 2 2a' -symbol laue '-P 2 2' 'mmm' -symbol patt '-I 2 2' 'mmm' -symbol pgrp ' P 2 2' '222' -hklasu ccp4 'h>=0 and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<1; 0<=z<=1/4 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<-1; 0<=y<-1; 0<=z<-1 -cheshire -symop x,y,z -symop -x+1/2,-y+1/2,z -symop x,-y+1/2,-z+1/2 -symop -x+1/2,y,-z+1/2 -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - -begin_spacegroup -number 94 -basisop x-1/4,y-1/4,z-1/4 -symbol ccp4 1094 -symbol Hall ' P 4n 2n (x-1/4,y-1/4,z-1/4)' -symbol xHM '' -symbol old 'P 42 21 2a' -symbol laue '-P 4 2' '4/mmm' -symbol patt '-P 4 2' '4/mmm' -symbol pgrp ' P 4 2' '422' -hklasu ccp4 'h>=k and k>=0 and l>=0' -mapasu ccp4 0<=x<=1/2; 0<=y<=1/2; 0<=z<=1/2 -mapasu zero 0<=x<1; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<-1; 0<=y<-1; 0<=z<-1 -cheshire -symop x,y,z -symop -y,x+1/2,z+1/2 -symop -x+1/2,-y+1/2,z -symop y+1/2,-x,z+1/2 -symop x+1/2,-y,-z -symop y,x,-z+1/2 -symop -x,y+1/2,-z -symop -y+1/2,-x+1/2,-z+1/2 -cenop x,y,z -end_spacegroup - -begin_spacegroup -number 197 -basisop x+1/4,y+1/4,z+1/4 -symbol ccp4 1197 -symbol Hall ' I 2 2 3 (x+1/4,y+1/4,z+1/4)' -symbol xHM '' -symbol old 'I 2 3a' -symbol laue '-P 2 2 3' 'm-3' -symbol patt '-I 2 2 3' 'm-3' -symbol pgrp ' P 2 2 3' '23' -hklasu ccp4 'h>=0 and ((l>=h and k>h) or (l=h and k=h))' -mapasu ccp4 0<=x<1; 0<=y<1; 0<=z<=1/2 -mapasu zero 0<=x<=1/4; 0<=y<=1/4; 0<=z<1 -mapasu nonz 0<=x<-1; 0<=y<-1; 0<=z<-1 -cheshire -symop x,y,z -symop -x+1/2,-y+1/2,z -symop x,-y+1/2,-z+1/2 -symop -x+1/2,y,-z+1/2 -symop z,x,y -symop -z+1/2,-x+1/2,y -symop z,-x+1/2,-y+1/2 -symop -z+1/2,x,-y+1/2 -symop y,z,x -symop y,-z+1/2,-x+1/2 -symop -y+1/2,z,-x+1/2 -symop -y+1/2,-z+1/2,x -cenop x,y,z -cenop x+1/2,y+1/2,z+1/2 -end_spacegroup - diff --git a/dependencies/symop.lib b/dependencies/symop.lib deleted file mode 100644 index a6313154e..000000000 --- a/dependencies/symop.lib +++ /dev/null @@ -1,4920 +0,0 @@ -1 1 1 P1 PG1 TRICLINIC 'P 1' - X,Y,Z -2 2 2 P-1 PG1bar TRICLINIC 'P -1' - X,Y,Z - -X,-Y,-Z -3 2 2 P2 PG2 MONOCLINIC 'P 1 2 1' - X,Y,Z - -X,Y,-Z -4 2 2 P21 PG2 MONOCLINIC 'P 1 21 1' - X,Y,Z - -X,Y+1/2,-Z -5 4 2 C2 PG2 MONOCLINIC 'C 1 2 1' - X,Y,Z - -X,Y,-Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2+Y,-Z -6 2 2 Pm PGm MONOCLINIC 'P 1 m 1' - X,Y,Z - X,-Y,Z -7 2 2 Pc PGm MONOCLINIC 'P 1 c 1' - X,Y,Z - X,-Y,1/2+Z -8 4 2 Cm PGm MONOCLINIC 'C 1 m 1' - X,Y,Z - X,-Y,Z - 1/2+X,1/2+Y,Z - 1/2+X,1/2-Y,Z -9 4 2 Cc PGm MONOCLINIC 'C 1 c 1' - X,Y,Z - X,-Y,1/2+Z - 1/2+X,1/2+Y,Z - 1/2+X,1/2-Y,1/2+Z -10 4 4 P2/m PG2/m MONOCLINIC 'P 1 2/m 1' - X,Y,Z - X,-Y,Z - -X,Y,-Z - -X,-Y,-Z -11 4 4 P21/m PG2/m MONOCLINIC 'P 1 21/m 1' - X,Y,Z - -X,1/2+Y,-Z - -X,-Y,-Z - X,1/2-Y,Z -12 8 4 C2/m PG2/m MONOCLINIC 'C 1 2/m 1' - X,Y,Z - X,-Y,Z - -X,Y,-Z - -X,-Y,-Z - 1/2+X,1/2+Y,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2-X,1/2-Y,-Z -13 4 4 P2/c PG2/m MONOCLINIC 'P 1 2/c 1' - X,Y,Z - -X,Y,1/2-Z - -X,-Y,-Z - X,-Y,1/2+Z -14 4 4 P21/c PG2/m MONOCLINIC 'P 1 21/c 1' - X,Y,Z - -X,-Y,-Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2+Z -15 8 4 C2/c PG2/m MONOCLINIC 'C 1 2/c 1' - X,Y,Z - -X,Y,1/2-Z - -X,-Y,-Z - X,-Y,1/2+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2+Y,1/2-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2-Y,1/2+Z -16 4 4 P222 PG222 ORTHORHOMBIC 'P 2 2 2' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z -17 4 4 P2221 PG222 ORTHORHOMBIC 'P 2 2 21' - X,Y,Z - -X,-Y,1/2+Z - -X,Y,1/2-Z - X,-Y,-Z -18 4 4 P21212 PG222 ORTHORHOMBIC 'P 21 21 2' - X,Y,Z - -X,-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z -19 4 4 P212121 PG222 ORTHORHOMBIC 'P 21 21 21' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z -20 8 4 C2221 PG222 ORTHORHOMBIC 'C 2 2 21' - X,Y,Z - -X,-Y,1/2+Z - -X,Y,1/2-Z - X,-Y,-Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z -21 8 4 C222 PG222 ORTHORHOMBIC 'C 2 2 2' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z -22 16 4 F222 PG222 ORTHORHOMBIC 'F 2 2 2' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z -23 8 4 I222 PG222 ORTHORHOMBIC 'I 2 2 2' - X,Y,Z - -X,-Y,Z - X,-Y,-Z - -X,Y,-Z - X+1/2,Y+1/2,Z+1/2 - -X+1/2,-Y+1/2,Z+1/2 - X+1/2,-Y+1/2,-Z+1/2 - -X+1/2,Y+1/2,-Z+1/2 -24 8 4 I212121 PG222 ORTHORHOMBIC 'I 21 21 21' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - 1/2+X,1/2+Y,1/2+Z - -X,1/2-Y,Z - 1/2-X,Y,-Z - X,-Y,1/2-Z -25 4 4 Pmm2 PGmm2 ORTHORHOMBIC 'P m m 2' - X,Y,Z - -X,-Y,Z - X,-Y,Z - -X,Y,Z -26 4 4 Pmc21 PGmm2 ORTHORHOMBIC 'P m c 21' - X,Y,Z - -X,-Y,1/2+Z - X,-Y,1/2+Z - -X,Y,Z -27 4 4 Pcc2 PGmm2 ORTHORHOMBIC 'P c c 2' - X,Y,Z - -X,-Y,Z - X,-Y,1/2+Z - -X,Y,1/2+Z -28 4 4 Pma2 PGmm2 ORTHORHOMBIC 'P m a 2' - X,Y,Z - -X,-Y,Z - 1/2+X,-Y,Z - 1/2-X,Y,Z -29 4 4 Pca21 PGmm2 ORTHORHOMBIC 'P c a 21' - X,Y,Z - -X,-Y,1/2+Z - 1/2+X,-Y,Z - 1/2-X,Y,1/2+Z -30 4 4 Pnc2 PGmm2 ORTHORHOMBIC 'P n c 2' - X,Y,Z - -X,-Y,Z - X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z -31 4 4 Pmn21 PGmm2 ORTHORHOMBIC 'P m n 21' - X,Y,Z - 1/2-X,-Y,1/2+Z - 1/2+X,-Y,1/2+Z - -X,Y,Z -32 4 4 Pba2 PGmm2 ORTHORHOMBIC 'P b a 2' - X,Y,Z - -X,-Y,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -33 4 4 Pna21 PGmm2 ORTHORHOMBIC 'P n a 21' - X,Y,Z - -X,-Y,1/2+Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,1/2+Z -34 4 4 Pnn2 PGmm2 ORTHORHOMBIC 'P n n 2' - X,Y,Z - -X,-Y,Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -35 8 4 Cmm2 PGmm2 ORTHORHOMBIC 'C m m 2' - X,Y,Z - -X,-Y,Z - X,-Y,Z - -X,Y,Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -36 8 4 Cmc21 PGmm2 ORTHORHOMBIC 'C m c 21' - X,Y,Z - -X,-Y,1/2+Z - X,-Y,1/2+Z - -X,Y,Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,1/2+Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,Z -37 8 4 Ccc2 PGmm2 ORTHORHOMBIC 'C c c 2' - X,Y,Z - -X,-Y,Z - X,-Y,1/2+Z - -X,Y,1/2+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -38 8 4 Amm2 PGmm2 ORTHORHOMBIC 'A m m 2' - X,Y,Z - -X,-Y,Z - X,-Y,Z - -X,Y,Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z -39 8 4 Abm2 PGmm2 ORTHORHOMBIC 'A b m 2' - X,Y,Z - -X,-Y,Z - X,1/2-Y,Z - -X,1/2+Y,Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - X,-Y,1/2+Z - -X,Y,1/2+Z -40 8 4 Ama2 PGmm2 ORTHORHOMBIC 'A m a 2' - X,Y,Z - -X,-Y,Z - 1/2+X,-Y,Z - 1/2-X,Y,Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -41 8 4 Aba2 PGmm2 ORTHORHOMBIC 'A b a 2' - X,Y,Z - -X,-Y,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - 1/2+X,-Y,1/2+Z - 1/2-X,Y,1/2+Z -42 16 4 Fmm2 PGmm2 ORTHORHOMBIC 'F m m 2' - X,Y,Z - -X,-Y,Z - X,-Y,Z - -X,Y,Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2+X,-Y,1/2+Z - 1/2-X,Y,1/2+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -43 16 4 Fdd2 PGmm2 ORTHORHOMBIC 'F d d 2' - X,Y,Z - -X,-Y,Z - 1/4+X,1/4-Y,1/4+Z - 1/4-X,1/4+Y,1/4+Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - 1/4+X,3/4-Y,3/4+Z - 1/4-X,3/4+Y,3/4+Z - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 3/4+X,1/4-Y,3/4+Z - 3/4-X,1/4+Y,3/4+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 3/4+X,3/4-Y,1/4+Z - 3/4-X,3/4+Y,1/4+Z -44 8 4 Imm2 PGmm2 ORTHORHOMBIC 'I m m 2' - X,Y,Z - -X,-Y,Z - X,-Y,Z - -X,Y,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -45 8 4 Iba2 PGmm2 ORTHORHOMBIC 'I b a 2' - X,Y,Z - -X,-Y,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - X,-Y,1/2+Z - -X,Y,1/2+Z -46 8 4 Ima2 PGmm2 ORTHORHOMBIC 'I m a 2' - X,Y,Z - -X,-Y,Z - 1/2+X,-Y,Z - 1/2-X,Y,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z -47 8 8 Pmmm PGmmm ORTHORHOMBIC 'P 2/m 2/m 2/m' 'P m m m' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z -48 8 8 Pnnn PGmmm ORTHORHOMBIC 'P 2/n 2/n 2/n' 'P n n n' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -49 8 8 Pccm PGmmm ORTHORHOMBIC 'P 2/c 2/c 2/m' 'P c c m' - X,Y,Z - -X,-Y,Z - -X,Y,1/2-Z - X,-Y,1/2-Z - -X,-Y,-Z - X,Y,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z -50 8 8 Pban PGmmm ORTHORHOMBIC 'P 2/b 2/a 2/n' 'P b a n' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -51 8 8 Pmma PGmmm ORTHORHOMBIC 'P 21/m 2/m 2/a' 'P m m a' - X,Y,Z - 1/2-X,-Y,Z - -X,Y,-Z - 1/2+X,-Y,-Z - -X,-Y,-Z - 1/2+X,Y,-Z - X,-Y,Z - 1/2-X,Y,Z -52 8 8 Pnna PGmmm ORTHORHOMBIC 'P 2/n 21/n 2/a' 'P n n a' - X,Y,Z - 1/2-X,-Y,Z - 1/2-X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - -X,-Y,-Z - 1/2+X,Y,-Z - 1/2+X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z -53 8 8 Pmna PGmmm ORTHORHOMBIC 'P 2/m 2/n 21/a' 'P m n a' - X,Y,Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - X,-Y,-Z - -X,-Y,-Z - 1/2+X,Y,1/2-Z - 1/2+X,-Y,1/2+Z - -X,Y,Z -54 8 8 Pcca PGmmm ORTHORHOMBIC 'P 21/c 2/c 2/a' 'P c c a' - X,Y,Z - 1/2-X,-Y,Z - -X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - -X,-Y,-Z - 1/2+X,Y,-Z - X,-Y,1/2+Z - 1/2-X,Y,1/2+Z -55 8 8 Pbam PGmmm ORTHORHOMBIC 'P 21/b 21/a 2/m' 'P b a m' - X,Y,Z - -X,-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - -X,-Y,-Z - X,Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -56 8 8 Pccn PGmmm ORTHORHOMBIC 'P 21/c 21/c 2/n' 'P c c n' - X,Y,Z - 1/2-X,1/2-Y,Z - -X,1/2+Y,1/2-Z - 1/2+X,-Y,1/2-Z - -X,-Y,-Z - 1/2+X,1/2+Y,-Z - X,1/2-Y,1/2+Z - 1/2-X,Y,1/2+Z -57 8 8 Pbcm PGmmm ORTHORHOMBIC 'P 2/b 21/c 21/m' 'P b c m' - X,Y,Z - -X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,-Z - -X,-Y,-Z - X,Y,1/2-Z - X,1/2-Y,1/2+Z - -X,1/2+Y,Z -58 8 8 Pnnm PGmmm ORTHORHOMBIC 'P 21/n 21/n 2/m' 'P n n m' - X,Y,Z - -X,-Y,Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - -X,-Y,-Z - X,Y,-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -59 8 8 Pmmn PGmmm ORTHORHOMBIC 'P 21/m 21/m 2/n' 'P m m n' - X,Y,Z - -X,-Y,Z - 1/2-X,Y+1/2,-Z - X+1/2,1/2-Y,-Z - 1/2-X,1/2-Y,-Z - X+1/2,Y+1/2,-Z - X,-Y,Z - -X,Y,Z -60 8 8 Pbcn PGmmm ORTHORHOMBIC 'P 21/b 2/c 21/n' 'P b c n' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -X,Y,1/2-Z - 1/2+X,1/2-Y,-Z - -X,-Y,-Z - 1/2+X,1/2+Y,1/2-Z - X,-Y,1/2+Z - 1/2-X,1/2+Y,Z -61 8 8 Pbca PGmmm ORTHORHOMBIC 'P 21/b 21/c 21/a' 'P b c a' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - -X,-Y,-Z - 1/2+X,Y,1/2-Z - X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,Z -62 8 8 Pnma PGmmm ORTHORHOMBIC 'P 21/n 21/m 21/a' 'P n m a' - X,Y,Z - -X+1/2,-Y,Z+1/2 - -X,Y+1/2,-Z - X+1/2,-Y+1/2,-Z+1/2 - -X,-Y,-Z - X+1/2,Y,-Z+1/2 - X,-Y+1/2,Z - -X+1/2,Y+1/2,Z+1/2 -63 16 8 Cmcm PGmmm ORTHORHOMBIC 'C 2/m 2/c 21/m' 'C m c m' - X,Y,Z - -X,-Y,1/2+Z - -X,Y,1/2-Z - X,-Y,-Z - -X,-Y,-Z - X,Y,1/2-Z - X,-Y,1/2+Z - -X,Y,Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,Z -64 16 8 Cmca PGmmm ORTHORHOMBIC 'C 2/m 2/c 21/a' 'C m c a' - X,Y,Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,-Y,-Z - -X,-Y,-Z - X,1/2+Y,1/2-Z - X,1/2-Y,1/2+Z - -X,Y,Z - 1/2+X,1/2+Y,Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,1/2-Y,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,Y,1/2-Z - 1/2+X,-Y,1/2+Z - 1/2-X,1/2+Y,Z -65 16 8 Cmmm PGmmm ORTHORHOMBIC 'C 2/m 2/m 2/m' 'C m m m' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -66 16 8 Cccm PGmmm ORTHORHOMBIC 'C 2/c 2/c 2/m' 'C c c m' - X,Y,Z - -X,-Y,Z - -X,Y,1/2-Z - X,-Y,1/2-Z - -X,-Y,-Z - X,Y,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -67 16 8 Cmma PGmmm ORTHORHOMBIC 'C 2/m 2/m 2/a' 'C m m a' - X,Y,Z - -X,1/2-Y,Z - -X,1/2+Y,-Z - X,-Y,-Z - -X,-Y,-Z - X,1/2+Y,-Z - X,1/2-Y,Z - -X,Y,Z - 1/2+X,1/2+Y,Z - 1/2-X,-Y,Z - 1/2-X,Y,-Z - 1/2+X,1/2-Y,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,Y,-Z - 1/2+X,-Y,Z - 1/2-X,1/2+Y,Z -68 16 8 Ccca PGmmm ORTHORHOMBIC 'C 2/c 2/c 2/a' 'C c c a' - X,Y,Z - 1/2-X,1/2-Y,Z - -X,Y,-Z - 1/2+X,1/2-Y,-Z - -X,1/2-Y,1/2-Z - 1/2+X,Y,1/2-Z - X,1/2-Y,1/2+Z - 1/2-X,Y,1/2+Z - 1/2+X,1/2+Y,Z - -X,-Y,Z - 1/2-X,1/2+Y,-Z - X,-Y,-Z - 1/2-X,-Y,1/2-Z - X,1/2+Y,1/2-Z - 1/2+X,-Y,1/2+Z - -X,1/2+Y,1/2+Z -69 32 8 Fmmm PGmmm ORTHORHOMBIC 'F 2/m 2/m 2/m' 'F m m m' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - -X,1/2-Y,1/2-Z - X,1/2+Y,1/2-Z - X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - 1/2-X,-Y,1/2-Z - 1/2+X,Y,1/2-Z - 1/2+X,-Y,1/2+Z - 1/2-X,Y,1/2+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -70 32 8 Fddd PGmmm ORTHORHOMBIC 'F 2/d 2/d 2/d' 'F d d d' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - 1/4-X,1/4-Y,1/4-Z - 1/4+X,1/4+Y,1/4-Z - 1/4+X,1/4-Y,1/4+Z - 1/4-X,1/4+Y,1/4+Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - 1/4-X,3/4-Y,3/4-Z - 1/4+X,3/4+Y,3/4-Z - 1/4+X,3/4-Y,3/4+Z - 1/4-X,3/4+Y,3/4+Z - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - 3/4-X,1/4-Y,3/4-Z - 3/4+X,1/4+Y,3/4-Z - 3/4+X,1/4-Y,3/4+Z - 3/4-X,1/4+Y,3/4+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 3/4-X,3/4-Y,1/4-Z - 3/4+X,3/4+Y,1/4-Z - 3/4+X,3/4-Y,1/4+Z - 3/4-X,3/4+Y,1/4+Z -71 16 8 Immm PGmmm ORTHORHOMBIC 'I 2/m 2/m 2/m' 'I m m m' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -72 16 8 Ibam PGmmm ORTHORHOMBIC 'I 2/b 2/a 2/m' 'I b a m' - X,Y,Z - -X,-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - -X,-Y,-Z - X,Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - -X,Y,1/2-Z - X,-Y,1/2-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - X,-Y,1/2+Z - -X,Y,1/2+Z -73 16 8 Ibca PGmmm ORTHORHOMBIC 'I 21/b 21/c 21/a' 'I b c a' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - -X,-Y,-Z - 1/2+X,Y,1/2-Z - X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,Z - 1/2+X,1/2+Y,1/2+Z - -X,1/2-Y,Z - 1/2-X,Y,-Z - X,-Y,1/2-Z - 1/2-X,1/2-Y,1/2-Z - X,1/2+Y,-Z - 1/2+X,-Y,Z - -X,Y,1/2+Z -74 16 8 Imma PGmmm ORTHORHOMBIC 'I 21/m 21/m 21/a' 'I m m a' - X,Y,Z - -X,1/2-Y,Z - -X,1/2+Y,-Z - X,-Y,-Z - -X,-Y,-Z - X,1/2+Y,-Z - X,1/2-Y,Z - -X,Y,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,Y,1/2-Z - 1/2+X,-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -75 4 4 P4 PG4 TETRAGONAL 'P 4' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z -76 4 4 P41 PG4 TETRAGONAL 'P 41' - X,Y,Z - -X,-Y,1/2+Z - -Y,X,1/4+Z - Y,-X,3/4+Z -77 4 4 P42 PG4 TETRAGONAL 'P 42' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z -78 4 4 P43 PG4 TETRAGONAL 'P 43' - X,Y,Z - -X,-Y,1/2+Z - -Y,X,3/4+Z - Y,-X,1/4+Z -79 8 4 I4 PG4 TETRAGONAL 'I 4' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z -80 8 4 I41 PG4 TETRAGONAL 'I 41' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z -81 4 4 P-4 PG4bar TETRAGONAL 'P -4' - X,Y,Z - -X,-Y,Z - Y,-X,-Z - -Y,X,-Z -82 8 4 I-4 PG4bar TETRAGONAL 'I -4' - X,Y,Z - -X,-Y,Z - Y,-X,-Z - -Y,X,-Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2+Y,1/2-X,1/2-Z - 1/2-Y,1/2+X,1/2-Z -83 8 8 P4/m PG4/m TETRAGONAL 'P 4/m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z -84 8 8 P42/m PG4/m TETRAGONAL 'P 42/m' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - -X,-Y,-Z - X,Y,-Z - Y,-X,1/2-Z - -Y,X,1/2-Z -85 8 8 P4/n PG4/m TETRAGONAL 'P 4/n' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,Z - 1/2+Y,1/2-X,Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - Y,-X,-Z - -Y,X,-Z -86 8 8 P42/n PG4/m TETRAGONAL 'P 42/n' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - Y,-X,-Z - -Y,X,-Z -87 16 8 I4/m PG4/m TETRAGONAL 'I 4/m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-Y,1/2+X,1/2-Z -88 16 8 I41/a PG4/m TETRAGONAL 'I 41/a' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - -X,1/2-Y,1/4-Z - 1/2+X,Y,3/4-Z - Y,-X,-Z - 1/2-Y,1/2+X,1/2-Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z - 1/2-X,-Y,3/4-Z - X,1/2+Y,1/4-Z - 1/2+Y,1/2-X,1/2-Z - -Y,X,-Z -89 8 8 P422 PG422 TETRAGONAL 'P 4 2 2' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,-Z - X,-Y,-Z - Y,X,-Z - -Y,-X,-Z -90 8 8 P4212 PG422 TETRAGONAL 'P 4 21 2' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,Z - 1/2+Y,1/2-X,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - Y,X,-Z - -Y,-X,-Z -91 8 8 P4122 PG422 TETRAGONAL 'P 41 2 2' - X,Y,Z - -X,-Y,1/2+Z - -Y,X,1/4+Z - Y,-X,3/4+Z - -X,Y,-Z - X,-Y,1/2-Z - Y,X,3/4-Z - -Y,-X,1/4-Z -92 8 8 P41212 PG422 TETRAGONAL 'P 41 21 2' - X,Y,Z - -X,-Y,1/2+Z - 1/2-Y,1/2+X,1/4+Z - 1/2+Y,1/2-X,3/4+Z - 1/2-X,1/2+Y,1/4-Z - 1/2+X,1/2-Y,3/4-Z - Y,X,-Z - -Y,-X,1/2-Z -93 8 8 P4222 PG422 TETRAGONAL 'P 42 2 2' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - -X,Y,-Z - X,-Y,-Z - Y,X,1/2-Z - -Y,-X,1/2-Z -94 8 8 P42212 PG422 TETRAGONAL 'P 42 21 2' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - Y,X,-Z - -Y,-X,-Z -95 8 8 P4322 PG422 TETRAGONAL 'P 43 2 2' - X,Y,Z - -X,-Y,1/2+Z - -Y,X,3/4+Z - Y,-X,1/4+Z - -X,Y,-Z - X,-Y,1/2-Z - Y,X,1/4-Z - -Y,-X,3/4-Z -96 8 8 P43212 PG422 TETRAGONAL 'P 43 21 2' - X,Y,Z - -X,-Y,1/2+Z - 1/2-Y,1/2+X,3/4+Z - 1/2+Y,1/2-X,1/4+Z - 1/2-X,1/2+Y,3/4-Z - 1/2+X,1/2-Y,1/4-Z - Y,X,-Z - -Y,-X,1/2-Z -97 16 8 I422 PG422 TETRAGONAL 'I 4 2 2' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,-Z - X,-Y,-Z - Y,X,-Z - -Y,-X,-Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z -98 16 8 I4122 PG422 TETRAGONAL 'I 41 2 2' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - 1/2-X,Y,3/4-Z - X,1/2-Y,1/4-Z - 1/2+Y,1/2+X,1/2-Z - -Y,-X,-Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z - -X,1/2+Y,1/4-Z - 1/2+X,-Y,3/4-Z - Y,X,-Z - 1/2-Y,1/2-X,1/2-Z -99 8 8 P4mm PG4mm TETRAGONAL 'P 4 m m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - X,-Y,Z - -X,Y,Z - -Y,-X,Z - Y,X,Z -100 8 8 P4bm PG4mm TETRAGONAL 'P 4 b m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -101 8 8 P42cm PG4mm TETRAGONAL 'P 42 c m' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - X,-Y,1/2+Z - -X,Y,1/2+Z - -Y,-X,Z - Y,X,Z -102 8 8 P42nm PG4mm TETRAGONAL 'P 42 n m' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - -Y,-X,Z - Y,X,Z -103 8 8 P4cc PG4mm TETRAGONAL 'P 4 c c' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - X,-Y,1/2+Z - -X,Y,1/2+Z - -Y,-X,1/2+Z - Y,X,1/2+Z -104 8 8 P4nc PG4mm TETRAGONAL 'P 4 n c' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -105 8 8 P42mc PG4mm TETRAGONAL 'P 42 m c' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - X,-Y,Z - -X,Y,Z - -Y,-X,1/2+Z - Y,X,1/2+Z -106 8 8 P42bc PG4mm TETRAGONAL 'P 42 b c' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -107 16 8 I4mm PG4mm TETRAGONAL 'I 4 m m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - X,-Y,Z - -X,Y,Z - -Y,-X,Z - Y,X,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -108 16 8 I4cm PG4mm TETRAGONAL 'I 4 c m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - X,-Y,1/2+Z - -X,Y,1/2+Z - -Y,-X,1/2+Z - Y,X,1/2+Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -109 16 8 I41md PG4mm TETRAGONAL 'I 41 m d' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - X,-Y,Z - 1/2-X,1/2+Y,1/2+Z - -Y,1/2-X,1/4+Z - 1/2+Y,X,3/4+Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z - 1/2+X,1/2-Y,1/2+Z - -X,Y,Z - 1/2-Y,-X,3/4+Z - Y,1/2+X,1/4+Z -110 16 8 I41cd PG4mm TETRAGONAL 'I 41 c d' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - X,-Y,1/2+Z - 1/2-X,1/2+Y,Z - -Y,1/2-X,3/4+Z - 1/2+Y,X,1/4+Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z - 1/2+X,1/2-Y,Z - -X,Y,1/2+Z - 1/2-Y,-X,1/4+Z - Y,1/2+X,3/4+Z -111 8 8 P-42m PG4bar2m TETRAGONAL 'P -4 2 m' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - -X,Y,-Z - X,-Y,-Z - -Y,-X,Z - Y,X,Z -112 8 8 P-42c PG4bar2m TETRAGONAL 'P -4 2 c' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - -X,Y,1/2-Z - X,-Y,1/2-Z - -Y,-X,1/2+Z - Y,X,1/2+Z -113 8 8 P-421m PG4bar2m TETRAGONAL 'P -4 21 m' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -114 8 8 P-421c PG4bar2m TETRAGONAL 'P -4 21 c' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -115 8 8 P-4m2 PG4barm2 TETRAGONAL 'P -4 m 2' - X,Y,Z - -X,-Y,Z - Y,-X,-Z - -Y,X,-Z - X,-Y,Z - -X,Y,Z - Y,X,-Z - -Y,-X,-Z -116 8 8 P-4c2 PG4barm2 TETRAGONAL 'P -4 c 2' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - Y,X,1/2-Z - -Y,-X,1/2-Z -117 8 8 P-4b2 PG4barm2 TETRAGONAL 'P -4 b 2' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2+Y,1/2+X,-Z - 1/2-Y,1/2-X,-Z -118 8 8 P-4n2 PG4barm2 TETRAGONAL 'P -4 n 2' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z -119 16 8 I-4m2 PG4barm2 TETRAGONAL 'I -4 m 2' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - X,-Y,Z - -X,Y,Z - Y,X,-Z - -Y,-X,-Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z -120 16 8 I-4c2 PG4barm2 TETRAGONAL 'I -4 c 2' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - Y,X,1/2-Z - -Y,-X,1/2-Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2+Y,1/2+X,-Z - 1/2-Y,1/2-X,-Z -121 16 8 I-42m PG4bar2m TETRAGONAL 'I -4 2 m' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - -X,Y,-Z - X,-Y,-Z - -Y,-X,Z - Y,X,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -122 16 8 I-42d PG4bar2m TETRAGONAL 'I -4 2 d' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - 1/2-X,Y,3/4-Z - 1/2+X,-Y,3/4-Z - 1/2-Y,-X,3/4+Z - 1/2+Y,X,3/4+Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2-Z - 1/2+Y,1/2-X,1/2-Z - -X,1/2+Y,1/4-Z - X,1/2-Y,1/4-Z - -Y,1/2-X,1/4+Z - Y,1/2+X,1/4+Z -123 16 16 P4/mmm PG4/mmm TETRAGONAL 'P 4/m 2/m 2/m' 'P4/m m m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,-Z - X,-Y,-Z - Y,X,-Z - -Y,-X,-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,Z - -X,Y,Z - -Y,-X,Z - Y,X,Z -124 16 16 P4/mcc PG4/mmm TETRAGONAL 'P 4/m 2/c 2/c' 'P4/m c c' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,1/2-Z - X,-Y,1/2-Z - Y,X,1/2-Z - -Y,-X,1/2-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - -Y,-X,1/2+Z - Y,X,1/2+Z -125 16 16 P4/nbm PG4/mmm TETRAGONAL 'P 4/n 2/b 2/m' 'P4/n b m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,-Z - X,-Y,-Z - Y,X,-Z - -Y,-X,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+Y,1/2-X,-Z - 1/2-Y,1/2+X,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -126 16 16 P4/nnc PG4/mmm TETRAGONAL 'P 4/n 2/n 2/c' 'P4/n n c' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,-Z - X,-Y,-Z - Y,X,-Z - -Y,-X,-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-Y,1/2+X,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -127 16 16 P4/mbm PG4/mmm TETRAGONAL 'P 4/m 21/b 2/m' 'P4/m b m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Y,1/2+X,-Z - 1/2-Y,1/2-X,-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -128 16 16 P4/mnc PG4/mmm TETRAGONAL 'P 4/m 21/n 2/c' 'P4/m n c' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -129 16 16 P4/nmm PG4/mmm TETRAGONAL 'P 4/n 21/m 2/m' 'P4/n m m' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,Z - 1/2+Y,1/2-X,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - Y,X,-Z - -Y,-X,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,Z - -X,Y,Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -130 16 16 P4/ncc PG4/mmm TETRAGONAL 'P 4/n 2/c 2/c' 'P4/n c c' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,Z - 1/2+Y,1/2-X,Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - Y,X,1/2-Z - -Y,-X,1/2-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -131 16 16 P42/mmc PG4/mmm TETRAGONAL 'P 42/m 2/m 2/c' 'P42/m m c' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - -X,Y,-Z - X,-Y,-Z - Y,X,1/2-Z - -Y,-X,1/2-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,1/2-Z - -Y,X,1/2-Z - X,-Y,Z - -X,Y,Z - -Y,-X,1/2+Z - Y,X,1/2+Z -132 16 16 P42/mcm PG4/mmm TETRAGONAL 'P 42/m 2/c 2/m' 'P42/m c m' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - -X,Y,1/2-Z - X,-Y,1/2-Z - Y,X,-Z - -Y,-X,-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,1/2-Z - -Y,X,1/2-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - -Y,-X,Z - Y,X,Z -133 16 16 P42/nbc PG4/mmm TETRAGONAL 'P 42/n 2/b 2/c' 'P42/n b c' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - -X,Y,1/2-Z - X,-Y,1/2-Z - 1/2+Y,1/2+X,-Z - 1/2-Y,1/2-X,-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - Y,-X,-Z - -Y,X,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - -Y,-X,1/2+Z - Y,X,1/2+Z -134 16 16 P42/nnm PG4/mmm TETRAGONAL 'P 42/n 2/n 2/m' 'P42/n n m' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - -X,Y,-Z - X,-Y,-Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - Y,-X,-Z - -Y,X,-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - -Y,-X,Z - Y,X,Z -135 16 16 P42/mbc PG4/mmm TETRAGONAL 'P 42/m 21/b 2/c' 'P42/m b c' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,1/2-Z - -Y,X,1/2-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -136 16 16 P42/mnm PG4/mmm TETRAGONAL 'P 42/m 21/n 2/m' 'P42/m n m' - X,Y,Z - -X,-Y,Z - 1/2-Y,X+1/2,Z+1/2 - Y+1/2,1/2-X,Z+1/2 - 1/2-X,Y+1/2,1/2-Z - X+1/2,1/2-Y,1/2-Z - Y,X,-Z - -Y,-X,-Z - -X,-Y,-Z - X,Y,-Z - Y+1/2,1/2-X,1/2-Z - 1/2-Y,X+1/2,1/2-Z - X+1/2,1/2-Y,Z+1/2 - 1/2-X,Y+1/2,Z+1/2 - -Y,-X,Z - Y,X,Z -137 16 16 P42/nmc PG4/mmm TETRAGONAL 'P 42/n 21/m 2/c' 'P42/n m c' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - Y,X,-Z - -Y,-X,-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,Z - -X,Y,Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -138 16 16 P42/ncm PG4/mmm TETRAGONAL 'P 42/n 21/c 2/m' 'P42/n c m' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - Y,X,1/2-Z - -Y,-X,1/2-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -139 32 16 I4/mmm PG4/mmm TETRAGONAL 'I 4/m 2/m 2/m' 'I4/m m m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,-Z - X,-Y,-Z - Y,X,-Z - -Y,-X,-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,Z - -X,Y,Z - -Y,-X,Z - Y,X,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-Y,1/2+X,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -140 32 16 I4/mcm PG4/mmm TETRAGONAL 'I 4/m 2/c 2/m' 'I4/m c m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,1/2-Z - X,-Y,1/2-Z - Y,X,1/2-Z - -Y,-X,1/2-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - -Y,-X,1/2+Z - Y,X,1/2+Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Y,1/2+X,-Z - 1/2-Y,1/2-X,-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-Y,1/2+X,1/2-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -141 32 16 I41/amd PG4/mmm TETRAGONAL 'I 41/a 2/m 2/d' 'I41/a m d' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - 1/2-X,Y,3/4-Z - X,1/2-Y,1/4-Z - 1/2+Y,1/2+X,1/2-Z - -Y,-X,-Z - -X,1/2-Y,1/4-Z - 1/2+X,Y,3/4-Z - Y,-X,-Z - 1/2-Y,1/2+X,1/2-Z - 1/2+X,1/2-Y,1/2+Z - -X,Y,Z - 1/2-Y,-X,3/4+Z - Y,1/2+X,1/4+Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z - -X,1/2+Y,1/4-Z - 1/2+X,-Y,3/4-Z - Y,X,-Z - 1/2-Y,1/2-X,1/2-Z - 1/2-X,-Y,3/4-Z - X,1/2+Y,1/4-Z - 1/2+Y,1/2-X,1/2-Z - -Y,X,-Z - X,-Y,Z - 1/2-X,1/2+Y,1/2+Z - -Y,1/2-X,1/4+Z - 1/2+Y,X,3/4+Z -142 32 16 I41/acd PG4/mmm TETRAGONAL 'I 41/a 2/c 2/d' 'I41/a c d' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - 1/2-X,Y,1/4-Z - X,1/2-Y,3/4-Z - 1/2+Y,1/2+X,-Z - -Y,-X,1/2-Z - -X,1/2-Y,1/4-Z - 1/2+X,Y,3/4-Z - Y,-X,-Z - 1/2-Y,1/2+X,1/2-Z - 1/2+X,1/2-Y,Z - -X,Y,1/2+Z - 1/2-Y,-X,1/4+Z - Y,1/2+X,3/4+Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z - -X,1/2+Y,3/4-Z - 1/2+X,-Y,1/4-Z - Y,X,1/2-Z - 1/2-Y,1/2-X,-Z - 1/2-X,-Y,3/4-Z - X,1/2+Y,1/4-Z - 1/2+Y,1/2-X,1/2-Z - -Y,X,-Z - X,-Y,1/2+Z - 1/2-X,1/2+Y,Z - -Y,1/2-X,3/4+Z - 1/2+Y,X,1/4+Z -143 3 3 P3 PG3 TRIGONAL 'P 3' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z -144 3 3 P31 PG3 TRIGONAL 'P 31' - X,Y,Z - -Y,X-Y,Z+1/3 - Y-X,-X,Z+2/3 -145 3 3 P32 PG3 TRIGONAL 'P 32' - X,Y,Z - -Y,X-Y,Z+2/3 - Y-X,-X,Z+1/3 -146 9 3 H3 PG3 TRIGONAL 'H 3' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - X+2/3,Y+1/3,Z+1/3 - -Y+2/3,X-Y+1/3,Z+1/3 - Y-X+2/3,-X+1/3,Z+1/3 - X+1/3,Y+2/3,Z+2/3 - -Y+1/3,X-Y+2/3,Z+2/3 - Y-X+1/3,-X+2/3,Z+2/3 -1146 3 3 R3 PG3 TRIGONAL 'R 3' - X,Y,Z - Z,X,Y - Y,Z,X -147 6 6 P-3 PG3bar TRIGONAL 'P -3' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z -148 18 6 H-3 PG3bar TRIGONAL 'H -3' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - 2/3+X,1/3+Y,1/3+Z - 2/3-Y,1/3+X-Y,1/3+Z - 2/3+Y-X,1/3-X,1/3+Z - 2/3-X,1/3-Y,1/3-Z - 2/3+Y,1/3+Y-X,1/3-Z - 2/3+X-Y,1/3+X,1/3-Z - 1/3+X,2/3+Y,2/3+Z - 1/3-Y,2/3+X-Y,2/3+Z - 1/3+Y-X,2/3-X,2/3+Z - 1/3-X,2/3-Y,2/3-Z - 1/3+Y,2/3+Y-X,2/3-Z - 1/3+X-Y,2/3+X,2/3-Z -1148 6 6 R-3 PG3bar TRIGONAL 'R -3' - X,Y,Z - Z,X,Y - Y,Z,X - -X,-Y,-Z - -Z,-X,-Y - -Y,-Z,-X -149 6 6 P312 PG312 TRIGONAL 'P 3 1 2' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z -150 6 6 P321 PG321 TRIGONAL 'P 3 2 1' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z -151 6 6 P3112 PG312 TRIGONAL 'P 31 1 2' - X,Y,Z - -Y,X-Y,1/3+Z - Y-X,-X,2/3+Z - -Y,-X,2/3-Z - Y-X,Y,1/3-Z - X,X-Y,-Z -152 6 6 P3121 PG321 TRIGONAL 'P 31 2 1' - X,Y,Z - -Y,X-Y,Z+1/3 - Y-X,-X,Z+2/3 - Y,X,-Z - X-Y,-Y,2/3-Z - -X,Y-X,1/3-Z -153 6 6 P3212 PG312 TRIGONAL 'P 32 1 2' - X,Y,Z - -Y,X-Y,2/3+Z - Y-X,-X,1/3+Z - -Y,-X,1/3-Z - Y-X,Y,2/3-Z - X,X-Y,-Z -154 6 6 P3221 PG321 TRIGONAL 'P 32 2 1' - X,Y,Z - -Y,X-Y,Z+2/3 - Y-X,-X,Z+1/3 - Y,X,-Z - X-Y,-Y,1/3-Z - -X,Y-X,2/3-Z -155 18 6 H32 PG321 TRIGONAL 'H 3 2' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - 2/3+X,1/3+Y,1/3+Z - 2/3-Y,1/3+X-Y,1/3+Z - 2/3+Y-X,1/3-X,1/3+Z - 2/3+Y,1/3+X,1/3-Z - 2/3+X-Y,1/3-Y,1/3-Z - 2/3-X,1/3+Y-X,1/3-Z - 1/3+X,2/3+Y,2/3+Z - 1/3-Y,2/3+X-Y,2/3+Z - 1/3+Y-X,2/3-X,2/3+Z - 1/3+Y,2/3+X,2/3-Z - 1/3+X-Y,2/3-Y,2/3-Z - 1/3-X,2/3+Y-X,2/3-Z -1155 6 6 R32 PG32 TRIGONAL 'R 3 2' - X,Y,Z - Z,X,Y - Y,Z,X - -Y,-X,-Z - -X,-Z,-Y - -Z,-Y,-X -156 6 6 P3m1 PG3m1 TRIGONAL 'P 3 m 1' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z -157 6 6 P31m PG31m TRIGONAL 'P 3 1 m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -158 6 6 P3c1 PG3m1 TRIGONAL 'P 3 c 1' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z -159 6 6 P31c PG31m TRIGONAL 'P 3 1 c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -160 18 6 H3m PG3m TRIGONAL 'H 3 m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - 2/3+X,1/3+Y,1/3+Z - 2/3-Y,1/3+X-Y,1/3+Z - 2/3+Y-X,1/3-X,1/3+Z - 2/3-Y,1/3-X,1/3+Z - 2/3+Y-X,1/3+Y,1/3+Z - 2/3+X,1/3+X-Y,1/3+Z - 1/3+X,2/3+Y,2/3+Z - 1/3-Y,2/3+X-Y,2/3+Z - 1/3+Y-X,2/3-X,2/3+Z - 1/3-Y,2/3-X,2/3+Z - 1/3+Y-X,2/3+Y,2/3+Z - 1/3+X,2/3+X-Y,2/3+Z -1160 6 6 R3m PG3m TRIGONAL 'R 3 m' - X,Y,Z - Z,X,Y - Y,Z,X - Y,X,Z - X,Z,Y - Z,Y,X -161 18 6 H3c PG3m TRIGONAL 'H 3 c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - 2/3+X,1/3+Y,1/3+Z - 2/3-Y,1/3+X-Y,1/3+Z - 2/3+Y-X,1/3-X,1/3+Z - 2/3-Y,1/3-X,5/6+Z - 2/3+Y-X,1/3+Y,5/6+Z - 2/3+X,1/3+X-Y,5/6+Z - 1/3+X,2/3+Y,2/3+Z - 1/3-Y,2/3+X-Y,2/3+Z - 1/3+Y-X,2/3-X,2/3+Z - 1/3-Y,2/3-X,1/6+Z - 1/3+Y-X,2/3+Y,1/6+Z - 1/3+X,2/3+X-Y,1/6+Z -1161 6 6 R3c PG3m TRIGONAL 'R 3 c' - X,Y,Z - Z,X,Y - Y,Z,X - Y+1/2,X+1/2,Z+1/2 - X+1/2,Z+1/2,Y+1/2 - Z+1/2,Y+1/2,X+1/2 -162 12 12 P-31m PG3bar1m TRIGONAL 'P -3 1 2/m' 'P -3 1 m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -163 12 12 P-31c PG3bar1m TRIGONAL 'P -3 1 2/c' 'P -3 1 c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,1/2-Z - Y-X,Y,1/2-Z - X,X-Y,1/2-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -164 12 12 P-3m1 PG3barm1 TRIGONAL 'P -3 2/m 1' 'P -3 m 1' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z -165 12 12 P-3c1 PG3barm1 TRIGONAL 'P -3 2/c 1' 'P -3 c 1' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,1/2-Z - X-Y,-Y,1/2-Z - -X,Y-X,1/2-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z -166 36 12 H-3m PG3barm TRIGONAL 'H -3 2/m' 'H -3 m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - 2/3+X,1/3+Y,1/3+Z - 2/3-Y,1/3+X-Y,1/3+Z - 2/3+Y-X,1/3-X,1/3+Z - 2/3+Y,1/3+X,1/3-Z - 2/3+X-Y,1/3-Y,1/3-Z - 2/3-X,1/3+Y-X,1/3-Z - 2/3-X,1/3-Y,1/3-Z - 2/3+Y,1/3+Y-X,1/3-Z - 2/3+X-Y,1/3+X,1/3-Z - 2/3-Y,1/3-X,1/3+Z - 2/3+Y-X,1/3+Y,1/3+Z - 2/3+X,1/3+X-Y,1/3+Z - 1/3+X,2/3+Y,2/3+Z - 1/3-Y,2/3+X-Y,2/3+Z - 1/3+Y-X,2/3-X,2/3+Z - 1/3+Y,2/3+X,2/3-Z - 1/3+X-Y,2/3-Y,2/3-Z - 1/3-X,2/3+Y-X,2/3-Z - 1/3-X,2/3-Y,2/3-Z - 1/3+Y,2/3+Y-X,2/3-Z - 1/3+X-Y,2/3+X,2/3-Z - 1/3-Y,2/3-X,2/3+Z - 1/3+Y-X,2/3+Y,2/3+Z - 1/3+X,2/3+X-Y,2/3+Z -1166 12 12 R-3m PG3barm TRIGONAL 'R -3 2/m' 'R -3 m' - X,Y,Z - Z,X,Y - Y,Z,X - -Y,-X,-Z - -X,-Z,-Y - -Z,-Y,-X - -X,-Y,-Z - -Z,-X,-Y - -Y,-Z,-X - Y,X,Z - X,Z,Y - Z,Y,X -167 36 12 H-3c PG3barm TRIGONAL 'H -3 2/c' 'H -3 c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,1/2-Z - X-Y,-Y,1/2-Z - -X,Y-X,1/2-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - 2/3+X,1/3+Y,1/3+Z - 2/3-Y,1/3+X-Y,1/3+Z - 2/3+Y-X,1/3-X,1/3+Z - 2/3+Y,1/3+X,5/6-Z - 2/3+X-Y,1/3-Y,5/6-Z - 2/3-X,1/3+Y-X,5/6-Z - 2/3-X,1/3-Y,1/3-Z - 2/3+Y,1/3+Y-X,1/3-Z - 2/3+X-Y,1/3+X,1/3-Z - 2/3-Y,1/3-X,5/6+Z - 2/3+Y-X,1/3+Y,5/6+Z - 2/3+X,1/3+X-Y,5/6+Z - 1/3+X,2/3+Y,2/3+Z - 1/3-Y,2/3+X-Y,2/3+Z - 1/3+Y-X,2/3-X,2/3+Z - 1/3+Y,2/3+X,1/6-Z - 1/3+X-Y,2/3-Y,1/6-Z - 1/3-X,2/3+Y-X,1/6-Z - 1/3-X,2/3-Y,2/3-Z - 1/3+Y,2/3+Y-X,2/3-Z - 1/3+X-Y,2/3+X,2/3-Z - 1/3-Y,2/3-X,1/6+Z - 1/3+Y-X,2/3+Y,1/6+Z - 1/3+X,2/3+X-Y,1/6+Z -1167 12 12 R-3c PG3barm TRIGONAL 'R -3 2/c' 'R -3 c' - X,Y,Z - Z,X,Y - Y,Z,X - -Y+1/2,-X+1/2,-Z+1/2 - -X+1/2,-Z+1/2,-Y+1/2 - -Z+1/2,-Y+1/2,-X+1/2 - -X,-Y,-Z - -Z,-X,-Y - -Y,-Z,-X - Y+1/2,X+1/2,Z+1/2 - X+1/2,Z+1/2,Y+1/2 - Z+1/2,Y+1/2,X+1/2 -168 6 6 P6 PG6 HEXAGONAL 'P 6' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z -169 6 6 P61 PG6 HEXAGONAL 'P 61' - X,Y,Z - -Y,X-Y,Z+1/3 - Y-X,-X,Z+2/3 - -X,-Y,Z+1/2 - Y,Y-X,Z+5/6 - X-Y,X,Z+1/6 -170 6 6 P65 PG6 HEXAGONAL 'P 65' - X,Y,Z - -Y,X-Y,Z+2/3 - Y-X,-X,Z+1/3 - -X,-Y,Z+1/2 - Y,Y-X,Z+1/6 - X-Y,X,Z+5/6 -171 6 6 P62 PG6 HEXAGONAL 'P 62' - X,Y,Z - -Y,X-Y,2/3+Z - Y-X,-X,1/3+Z - -X,-Y,Z - Y,Y-X,2/3+Z - X-Y,X,1/3+Z -172 6 6 P64 PG6 HEXAGONAL 'P 64' - X,Y,Z - -Y,X-Y,1/3+Z - Y-X,-X,2/3+Z - -X,-Y,Z - Y,Y-X,1/3+Z - X-Y,X,2/3+Z -173 6 6 P63 PG6 HEXAGONAL 'P 63' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z -174 6 6 P-6 PG6bar HEXAGONAL 'P -6' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - X,Y,-Z - -Y,X-Y,-Z - Y-X,-X,-Z -175 12 12 P6/m PG6/m HEXAGONAL 'P 6/m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - X,Y,-Z - -Y,X-Y,-Z - Y-X,-X,-Z -176 12 12 P63/m PG6/m HEXAGONAL 'P 63/m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - X,Y,1/2-Z - -Y,X-Y,1/2-Z - Y-X,-X,1/2-Z -177 12 12 P622 PG622 HEXAGONAL 'P 6 2 2' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z -178 12 12 P6122 PG622 HEXAGONAL 'P 61 2 2' - X,Y,Z - -Y,X-Y,1/3+Z - Y-X,-X,2/3+Z - -X,-Y,1/2+Z - Y,Y-X,5/6+Z - X-Y,X,1/6+Z - Y,X,1/3-Z - X-Y,-Y,-Z - -X,Y-X,2/3-Z - -Y,-X,5/6-Z - Y-X,Y,1/2-Z - X,X-Y,1/6-Z -179 12 12 P6522 PG622 HEXAGONAL 'P 65 2 2' - X,Y,Z - -Y,X-Y,2/3+Z - Y-X,-X,1/3+Z - -X,-Y,1/2+Z - Y,Y-X,1/6+Z - X-Y,X,5/6+Z - Y,X,2/3-Z - X-Y,-Y,-Z - -X,Y-X,1/3-Z - -Y,-X,1/6-Z - Y-X,Y,1/2-Z - X,X-Y,5/6-Z -180 12 12 P6222 PG622 HEXAGONAL 'P 62 2 2' - X,Y,Z - -Y,X-Y,2/3+Z - Y-X,-X,1/3+Z - -X,-Y,Z - Y,Y-X,2/3+Z - X-Y,X,1/3+Z - Y,X,2/3-Z - X-Y,-Y,-Z - -X,Y-X,1/3-Z - -Y,-X,2/3-Z - Y-X,Y,-Z - X,X-Y,1/3-Z -181 12 12 P6422 PG622 HEXAGONAL 'P 64 2 2' - X,Y,Z - -Y,X-Y,1/3+Z - Y-X,-X,2/3+Z - -X,-Y,Z - Y,Y-X,1/3+Z - X-Y,X,2/3+Z - Y,X,1/3-Z - X-Y,-Y,-Z - -X,Y-X,2/3-Z - -Y,-X,1/3-Z - Y-X,Y,-Z - X,X-Y,2/3-Z -182 12 12 P6322 PG622 HEXAGONAL 'P 63 2 2' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - -Y,-X,1/2-Z - Y-X,Y,1/2-Z - X,X-Y,1/2-Z -183 12 12 P6mm PG6mm HEXAGONAL 'P 6 m m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -184 12 12 P6cc PG6mm HEXAGONAL 'P 6 c c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -185 12 12 P63cm PG6mm HEXAGONAL 'P 63 c m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -186 12 12 P63mc PG6mm HEXAGONAL 'P 63 m c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -187 12 12 P-6m2 PG6barm2 HEXAGONAL 'P -6 m 2' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - X,Y,-Z - -Y,X-Y,-Z - Y-X,-X,-Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z -188 12 12 P-6c2 PG6barm2 HEXAGONAL 'P -6 c 2' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - X,Y,1/2-Z - -Y,X-Y,1/2-Z - Y-X,-X,1/2-Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z -189 12 12 P-62m PG6bar2m HEXAGONAL 'P -6 2 m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - X,Y,-Z - -Y,X-Y,-Z - Y-X,-X,-Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -190 12 12 P-62c PG6bar2m HEXAGONAL 'P -6 2 c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - X,Y,1/2-Z - -Y,X-Y,1/2-Z - Y-X,-X,1/2-Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -191 24 24 P6/mmm PG6/mmm HEXAGONAL 'P 6/m 2/m 2/m' 'P 6/m m m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - X,Y,-Z - Y-X,-X,-Z - -Y,X-Y,-Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -192 24 24 P6/mcc PG6/mmm HEXAGONAL 'P 6/m 2/c 2/c' 'P 6/m c c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z - Y,X,1/2-Z - X-Y,-Y,1/2-Z - -X,Y-X,1/2-Z - -Y,-X,1/2-Z - Y-X,Y,1/2-Z - X,X-Y,1/2-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - X,Y,-Z - Y-X,-X,-Z - -Y,X-Y,-Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -193 24 24 P63/mcm PG6/mmm HEXAGONAL 'P 63/m 2/c 2/m' 'P 63/m c m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z - Y,X,1/2-Z - X-Y,-Y,1/2-Z - -X,Y-X,1/2-Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - X,Y,1/2-Z - Y-X,-X,1/2-Z - -Y,X-Y,1/2-Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -194 24 24 P63/mmc PG6/mmm HEXAGONAL 'P 63/m 2/m 2/c' 'P 63/m m c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - -Y,-X,1/2-Z - Y-X,Y,1/2-Z - X,X-Y,1/2-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - X,Y,1/2-Z - Y-X,-X,1/2-Z - -Y,X-Y,1/2-Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -195 12 12 P23 PG23 CUBIC 'P 2 3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X -196 48 12 F23 PG23 CUBIC 'F 2 3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - Z,1/2+X,1/2+Y - Z,1/2-X,1/2-Y - -Z,1/2-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,1/2+Z,1/2+X - -Y,1/2+Z,1/2-X - Y,1/2-Z,1/2-X - -Y,1/2-Z,1/2+X - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - 1/2+Z,X,1/2+Y - 1/2+Z,-X,1/2-Y - 1/2-Z,-X,1/2+Y - 1/2-Z,X,1/2-Y - 1/2+Y,Z,1/2+X - 1/2-Y,Z,1/2-X - 1/2+Y,-Z,1/2-X - 1/2-Y,-Z,1/2+X - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Z,1/2+X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,1/2-X,Y - 1/2-Z,1/2+X,-Y - 1/2+Y,1/2+Z,X - 1/2-Y,1/2+Z,-X - 1/2+Y,1/2-Z,-X - 1/2-Y,1/2-Z,X -197 24 12 I23 PG23 CUBIC 'I 2 3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2+Z,1/2+X,1/2+Y - 1/2+Z,1/2-X,1/2-Y - 1/2-Z,1/2-X,1/2+Y - 1/2-Z,1/2+X,1/2-Y - 1/2+Y,1/2+Z,1/2+X - 1/2-Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,1/2-X - 1/2-Y,1/2-Z,1/2+X -198 12 12 P213 PG23 CUBIC 'P 21 3' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - Z,X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,Z,X - -Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,-X - 1/2-Y,-Z,1/2+X -199 24 12 I213 PG23 CUBIC 'I 21 3' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - Z,X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,Z,X - -Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,-X - 1/2-Y,-Z,1/2+X - 1/2+X,1/2+Y,1/2+Z - -X,1/2-Y,Z - 1/2-X,Y,-Z - X,-Y,1/2-Z - 1/2+Z,1/2+X,1/2+Y - Z,-X,1/2-Y - -Z,1/2-X,Y - 1/2-Z,X,-Y - 1/2+Y,1/2+Z,1/2+X - 1/2-Y,Z,-X - Y,-Z,1/2-X - -Y,1/2-Z,X -200 24 24 Pm-3 PGm3bar CUBIC 'P 2/m -3' 'P m -3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - -Z,-X,-Y - -Z,X,Y - Z,X,-Y - Z,-X,Y - -Y,-Z,-X - Y,-Z,X - -Y,Z,X - Y,Z,-X -201 24 24 Pn-3 PGm3bar CUBIC 'P 2/n -3' 'P n -3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Z,1/2-X,1/2-Y - 1/2-Z,1/2+X,1/2+Y - 1/2+Z,1/2+X,1/2-Y - 1/2+Z,1/2-X,1/2+Y - 1/2-Y,1/2-Z,1/2-X - 1/2+Y,1/2-Z,1/2+X - 1/2-Y,1/2+Z,1/2+X - 1/2+Y,1/2+Z,1/2-X -202 96 24 Fm-3 PGm3bar CUBIC 'F 2/m -3' 'F m -3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - -Z,-X,-Y - -Z,X,Y - Z,X,-Y - Z,-X,Y - -Y,-Z,-X - Y,-Z,X - -Y,Z,X - Y,Z,-X - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - Z,1/2+X,1/2+Y - Z,1/2-X,1/2-Y - -Z,1/2-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,1/2+Z,1/2+X - -Y,1/2+Z,1/2-X - Y,1/2-Z,1/2-X - -Y,1/2-Z,1/2+X - -X,1/2-Y,1/2-Z - X,1/2+Y,1/2-Z - X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z - -Z,1/2-X,1/2-Y - -Z,1/2+X,1/2+Y - Z,1/2+X,1/2-Y - Z,1/2-X,1/2+Y - -Y,1/2-Z,1/2-X - Y,1/2-Z,1/2+X - -Y,1/2+Z,1/2+X - Y,1/2+Z,1/2-X - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - 1/2+Z,X,1/2+Y - 1/2+Z,-X,1/2-Y - 1/2-Z,-X,1/2+Y - 1/2-Z,X,1/2-Y - 1/2+Y,Z,1/2+X - 1/2-Y,Z,1/2-X - 1/2+Y,-Z,1/2-X - 1/2-Y,-Z,1/2+X - 1/2-X,-Y,1/2-Z - 1/2+X,Y,1/2-Z - 1/2+X,-Y,1/2+Z - 1/2-X,Y,1/2+Z - 1/2-Z,-X,1/2-Y - 1/2-Z,X,1/2+Y - 1/2+Z,X,1/2-Y - 1/2+Z,-X,1/2+Y - 1/2-Y,-Z,1/2-X - 1/2+Y,-Z,1/2+X - 1/2-Y,Z,1/2+X - 1/2+Y,Z,1/2-X - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Z,1/2+X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,1/2-X,Y - 1/2-Z,1/2+X,-Y - 1/2+Y,1/2+Z,X - 1/2-Y,1/2+Z,-X - 1/2+Y,1/2-Z,-X - 1/2-Y,1/2-Z,X - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Z,1/2-X,-Y - 1/2-Z,1/2+X,Y - 1/2+Z,1/2+X,-Y - 1/2+Z,1/2-X,Y - 1/2-Y,1/2-Z,-X - 1/2+Y,1/2-Z,X - 1/2-Y,1/2+Z,X - 1/2+Y,1/2+Z,-X -203 96 24 Fd-3 PGm3bar CUBIC 'F 2/d -3' 'F d -3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - 1/4-X,1/4-Y,1/4-Z - 1/4+X,1/4+Y,1/4-Z - 1/4+X,1/4-Y,1/4+Z - 1/4-X,1/4+Y,1/4+Z - 1/4-Z,1/4-X,1/4-Y - 1/4-Z,1/4+X,1/4+Y - 1/4+Z,1/4+X,1/4-Y - 1/4+Z,1/4-X,1/4+Y - 1/4-Y,1/4-Z,1/4-X - 1/4+Y,1/4-Z,1/4+X - 1/4-Y,1/4+Z,1/4+X - 1/4+Y,1/4+Z,1/4-X - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - Z,1/2+X,1/2+Y - Z,1/2-X,1/2-Y - -Z,1/2-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,1/2+Z,1/2+X - -Y,1/2+Z,1/2-X - Y,1/2-Z,1/2-X - -Y,1/2-Z,1/2+X - 1/4-X,3/4-Y,3/4-Z - 1/4+X,3/4+Y,3/4-Z - 1/4+X,3/4-Y,3/4+Z - 1/4-X,3/4+Y,3/4+Z - 1/4-Z,3/4-X,3/4-Y - 1/4-Z,3/4+X,3/4+Y - 1/4+Z,3/4+X,3/4-Y - 1/4+Z,3/4-X,3/4+Y - 1/4-Y,3/4-Z,3/4-X - 1/4+Y,3/4-Z,3/4+X - 1/4-Y,3/4+Z,3/4+X - 1/4+Y,3/4+Z,3/4-X - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - 1/2+Z,X,1/2+Y - 1/2+Z,-X,1/2-Y - 1/2-Z,-X,1/2+Y - 1/2-Z,X,1/2-Y - 1/2+Y,Z,1/2+X - 1/2-Y,Z,1/2-X - 1/2+Y,-Z,1/2-X - 1/2-Y,-Z,1/2+X - 3/4-X,1/4-Y,3/4-Z - 3/4+X,1/4+Y,3/4-Z - 3/4+X,1/4-Y,3/4+Z - 3/4-X,1/4+Y,3/4+Z - 3/4-Z,1/4-X,3/4-Y - 3/4-Z,1/4+X,3/4+Y - 3/4+Z,1/4+X,3/4-Y - 3/4+Z,1/4-X,3/4+Y - 3/4-Y,1/4-Z,3/4-X - 3/4+Y,1/4-Z,3/4+X - 3/4-Y,1/4+Z,3/4+X - 3/4+Y,1/4+Z,3/4-X - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Z,1/2+X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,1/2-X,Y - 1/2-Z,1/2+X,-Y - 1/2+Y,1/2+Z,X - 1/2-Y,1/2+Z,-X - 1/2+Y,1/2-Z,-X - 1/2-Y,1/2-Z,X - 3/4-X,3/4-Y,1/4-Z - 3/4+X,3/4+Y,1/4-Z - 3/4+X,3/4-Y,Z+1/4 - 3/4-X,3/4+Y,Z+1/4 - 3/4-Z,3/4-X,1/4-Y - 3/4-Z,3/4+X,1/4+Y - 3/4+Z,3/4+X,1/4-Y - 3/4+Z,3/4-X,1/4+Y - 3/4-Y,3/4-Z,1/4-X - 3/4+Y,3/4-Z,1/4+X - 3/4-Y,3/4+Z,1/4+X - 3/4+Y,3/4+Z,1/4-X -204 48 24 Im-3 PGm3bar CUBIC 'I 2/m -3' 'I m -3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - -Z,-X,-Y - -Z,X,Y - Z,X,-Y - Z,-X,Y - -Y,-Z,-X - Y,-Z,X - -Y,Z,X - Y,Z,-X - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2+Z,1/2+X,1/2+Y - 1/2+Z,1/2-X,1/2-Y - 1/2-Z,1/2-X,1/2+Y - 1/2-Z,1/2+X,1/2-Y - 1/2+Y,1/2+Z,1/2+X - 1/2-Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,1/2-X - 1/2-Y,1/2-Z,1/2+X - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Z,1/2-X,1/2-Y - 1/2-Z,1/2+X,1/2+Y - 1/2+Z,1/2+X,1/2-Y - 1/2+Z,1/2-X,1/2+Y - 1/2-Y,1/2-Z,1/2-X - 1/2+Y,1/2-Z,1/2+X - 1/2-Y,1/2+Z,1/2+X - 1/2+Y,1/2+Z,1/2-X -205 24 24 Pa-3 PGm3bar CUBIC 'P 21/a -3' 'P a -3' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - Z,X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,Z,X - -Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,-X - 1/2-Y,-Z,1/2+X - -X,-Y,-Z - 1/2+X,Y,1/2-Z - X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,Z - -Z,-X,-Y - 1/2-Z,1/2+X,Y - 1/2+Z,X,1/2-Y - Z,1/2-X,1/2+Y - -Y,-Z,-X - Y,1/2-Z,1/2+X - 1/2-Y,1/2+Z,X - 1/2+Y,Z,1/2-X -206 48 24 Ia-3 PGm3bar CUBIC 'I 21/a -3' 'I a -3' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - Z,X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,Z,X - -Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,-X - 1/2-Y,-Z,1/2+X - -X,-Y,-Z - 1/2+X,Y,1/2-Z - X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,Z - -Z,-X,-Y - 1/2-Z,1/2+X,Y - 1/2+Z,X,1/2-Y - Z,1/2-X,1/2+Y - -Y,-Z,-X - Y,1/2-Z,1/2+X - 1/2-Y,1/2+Z,X - 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1/2-Z,-X,1/2+Y - 1/2-Z,X,1/2-Y - 1/2+Y,Z,1/2+X - 1/2-Y,Z,1/2-X - 1/2+Y,-Z,1/2-X - 1/2-Y,-Z,1/2+X - 1/2+Y,X,1/2-Z - 1/2-Y,-X,1/2-Z - 1/2+Y,-X,1/2+Z - 1/2-Y,X,1/2+Z - 1/2+X,Z,1/2-Y - 1/2-X,Z,1/2+Y - 1/2-X,-Z,1/2-Y - 1/2+X,-Z,1/2+Y - 1/2+Z,Y,1/2-X - 1/2+Z,-Y,1/2+X - 1/2-Z,Y,1/2+X - 1/2-Z,-Y,1/2-X - 1/2-X,-Y,1/2-Z - 1/2+X,Y,1/2-Z - 1/2+X,-Y,1/2+Z - 1/2-X,Y,1/2+Z - 1/2-Z,-X,1/2-Y - 1/2-Z,X,1/2+Y - 1/2+Z,X,1/2-Y - 1/2+Z,-X,1/2+Y - 1/2-Y,-Z,1/2-X - 1/2+Y,-Z,1/2+X - 1/2-Y,Z,1/2+X - 1/2+Y,Z,1/2-X - 1/2-Y,-X,1/2+Z - 1/2+Y,X,1/2+Z - 1/2-Y,X,1/2-Z - 1/2+Y,-X,1/2-Z - 1/2-X,-Z,1/2+Y - 1/2+X,-Z,1/2-Y - 1/2+X,Z,1/2+Y - 1/2-X,Z,1/2-Y - 1/2-Z,-Y,1/2+X - 1/2-Z,Y,1/2-X - 1/2+Z,-Y,1/2-X - 1/2+Z,Y,1/2+X - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Z,1/2+X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,1/2-X,Y - 1/2-Z,1/2+X,-Y - 1/2+Y,1/2+Z,X - 1/2-Y,1/2+Z,-X - 1/2+Y,1/2-Z,-X - 1/2-Y,1/2-Z,X - 1/2+Y,1/2+X,-Z - 1/2-Y,1/2-X,-Z - 1/2+Y,1/2-X,Z - 1/2-Y,1/2+X,Z - 1/2+X,1/2+Z,-Y - 1/2-X,1/2+Z,Y - 1/2-X,1/2-Z,-Y - 1/2+X,1/2-Z,Y - 1/2+Z,1/2+Y,-X - 1/2+Z,1/2-Y,X - 1/2-Z,1/2+Y,X - 1/2-Z,1/2-Y,-X - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Z,1/2-X,-Y - 1/2-Z,1/2+X,Y - 1/2+Z,1/2+X,-Y - 1/2+Z,1/2-X,Y - 1/2-Y,1/2-Z,-X - 1/2+Y,1/2-Z,X - 1/2-Y,1/2+Z,X - 1/2+Y,1/2+Z,-X - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z - 1/2-Y,1/2+X,-Z - 1/2+Y,1/2-X,-Z - 1/2-X,1/2-Z,Y - 1/2+X,1/2-Z,-Y - 1/2+X,1/2+Z,Y - 1/2-X,1/2+Z,-Y - 1/2-Z,1/2-Y,X - 1/2-Z,1/2+Y,-X - 1/2+Z,1/2-Y,-X - 1/2+Z,1/2+Y,X -226 192 48 Fm-3c PGm3barm CUBIC 'F 4/m -3 2/c' 'F m -3 c' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z - 1/2+Y,1/2-X,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+X,1/2+Z,1/2-Y - 1/2-X,1/2+Z,1/2+Y - 1/2-X,1/2-Z,1/2-Y - 1/2+X,1/2-Z,1/2+Y - 1/2+Z,1/2+Y,1/2-X - 1/2+Z,1/2-Y,1/2+X - 1/2-Z,1/2+Y,1/2+X - 1/2-Z,1/2-Y,1/2-X - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - -Z,-X,-Y - -Z,X,Y - Z,X,-Y - Z,-X,Y - -Y,-Z,-X - Y,-Z,X - -Y,Z,X - Y,Z,-X - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z - 1/2-Y,1/2+X,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-X,1/2-Z,1/2+Y - 1/2+X,1/2-Z,1/2-Y - 1/2+X,1/2+Z,1/2+Y - 1/2-X,1/2+Z,1/2-Y - 1/2-Z,1/2-Y,1/2+X - 1/2-Z,1/2+Y,1/2-X - 1/2+Z,1/2-Y,1/2-X - 1/2+Z,1/2+Y,1/2+X - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - Z,1/2+X,1/2+Y - Z,1/2-X,1/2-Y - -Z,1/2-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,1/2+Z,1/2+X - -Y,1/2+Z,1/2-X - Y,1/2-Z,1/2-X - -Y,1/2-Z,1/2+X - 1/2+Y,X,-Z - 1/2-Y,-X,-Z - 1/2+Y,-X,Z - 1/2-Y,X,Z - 1/2+X,Z,-Y - 1/2-X,Z,Y - 1/2-X,-Z,-Y - 1/2+X,-Z,Y - 1/2+Z,Y,-X - 1/2+Z,-Y,X - 1/2-Z,Y,X - 1/2-Z,-Y,-X - -X,1/2-Y,1/2-Z - X,1/2+Y,1/2-Z - X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z - -Z,1/2-X,1/2-Y - -Z,1/2+X,1/2+Y - Z,1/2+X,1/2-Y - Z,1/2-X,1/2+Y - -Y,1/2-Z,1/2-X - Y,1/2-Z,1/2+X - -Y,1/2+Z,1/2+X - Y,1/2+Z,1/2-X - 1/2-Y,-X,Z - 1/2+Y,X,Z - 1/2-Y,X,-Z - 1/2+Y,-X,-Z - 1/2-X,-Z,Y - 1/2+X,-Z,-Y - 1/2+X,Z,Y - 1/2-X,Z,-Y - 1/2-Z,-Y,X - 1/2-Z,Y,-X - 1/2+Z,-Y,-X - 1/2+Z,Y,X - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - 1/2+Z,X,1/2+Y - 1/2+Z,-X,1/2-Y - 1/2-Z,-X,1/2+Y - 1/2-Z,X,1/2-Y - 1/2+Y,Z,1/2+X - 1/2-Y,Z,1/2-X - 1/2+Y,-Z,1/2-X - 1/2-Y,-Z,1/2+X - Y,1/2+X,-Z - -Y,1/2-X,-Z - Y,1/2-X,Z - -Y,1/2+X,Z - X,1/2+Z,-Y - -X,1/2+Z,Y - -X,1/2-Z,-Y - X,1/2-Z,Y - Z,1/2+Y,-X - Z,1/2-Y,X - -Z,1/2+Y,X - -Z,1/2-Y,-X - 1/2-X,-Y,1/2-Z - 1/2+X,Y,1/2-Z - 1/2+X,-Y,1/2+Z - 1/2-X,Y,1/2+Z - 1/2-Z,-X,1/2-Y - 1/2-Z,X,1/2+Y - 1/2+Z,X,1/2-Y - 1/2+Z,-X,1/2+Y - 1/2-Y,-Z,1/2-X - 1/2+Y,-Z,1/2+X - 1/2-Y,Z,1/2+X - 1/2+Y,Z,1/2-X - -Y,1/2-X,Z - Y,1/2+X,Z - -Y,1/2+X,-Z - Y,1/2-X,-Z - -X,1/2-Z,Y - X,1/2-Z,-Y - X,1/2+Z,Y - -X,1/2+Z,-Y - -Z,1/2-Y,X - -Z,1/2+Y,-X - Z,1/2-Y,-X - Z,1/2+Y,X - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Z,1/2+X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,1/2-X,Y - 1/2-Z,1/2+X,-Y - 1/2+Y,1/2+Z,X - 1/2-Y,1/2+Z,-X - 1/2+Y,1/2-Z,-X - 1/2-Y,1/2-Z,X - Y,X,1/2-Z - -Y,-X,1/2-Z - Y,-X,1/2+Z - -Y,X,1/2+Z - X,Z,1/2-Y - -X,Z,1/2+Y - -X,-Z,1/2-Y - X,-Z,1/2+Y - Z,Y,1/2-X - Z,-Y,1/2+X - -Z,Y,1/2+X - -Z,-Y,1/2-X - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Z,1/2-X,-Y - 1/2-Z,1/2+X,Y - 1/2+Z,1/2+X,-Y - 1/2+Z,1/2-X,Y - 1/2-Y,1/2-Z,-X - 1/2+Y,1/2-Z,X - 1/2-Y,1/2+Z,X - 1/2+Y,1/2+Z,-X - -Y,-X,1/2+Z - Y,X,1/2+Z - -Y,X,1/2-Z - Y,-X,1/2-Z - -X,-Z,1/2+Y - X,-Z,1/2-Y - X,Z,1/2+Y - -X,Z,1/2-Y - -Z,-Y,1/2+X - -Z,Y,1/2-X - Z,-Y,1/2-X - Z,Y,1/2+X -227 192 48 Fd-3m PGm3barm CUBIC 'F 41/d -3 2/m' 'F d -3 m' - X,Y,Z - -X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,-Z - 1/2+X,-Y,1/2-Z - Z,X,Y - 1/2+Z,-X,1/2-Y - -Z,1/2-X,1/2+Y - 1/2-Z,1/2+X,-Y - Y,Z,X - 1/2-Y,1/2+Z,-X - 1/2+Y,-Z,1/2-X - -Y,1/2-Z,1/2+X - 3/4+Y,1/4+X,3/4-Z - 1/4-Y,1/4-X,1/4-Z - 1/4+Y,3/4-X,3/4+Z - 3/4-Y,3/4+X,1/4+Z - 3/4+X,1/4+Z,3/4-Y - 3/4-X,3/4+Z,1/4+Y - 1/4-X,1/4-Z,1/4-Y - 1/4+X,3/4-Z,3/4+Y - 3/4+Z,1/4+Y,3/4-X - 1/4+Z,3/4-Y,3/4+X - 3/4-Z,3/4+Y,1/4+X - 1/4-Z,1/4-Y,1/4-X - 1/4-X,1/4-Y,1/4-Z - 1/4+X,3/4+Y,3/4-Z - 3/4+X,3/4-Y,1/4+Z - 3/4-X,1/4+Y,3/4+Z - 1/4-Z,1/4-X,1/4-Y - 3/4-Z,1/4+X,3/4+Y - 1/4+Z,3/4+X,3/4-Y - 3/4+Z,3/4-X,1/4+Y - 1/4-Y,1/4-Z,1/4-X - 3/4+Y,3/4-Z,1/4+X - 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1/2-Z,1/2+Y,1/2+X - 1/2-Z,1/2-Y,1/2-X - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Z,1/2-X,1/2-Y - 1/2-Z,1/2+X,1/2+Y - 1/2+Z,1/2+X,1/2-Y - 1/2+Z,1/2-X,1/2+Y - 1/2-Y,1/2-Z,1/2-X - 1/2+Y,1/2-Z,1/2+X - 1/2-Y,1/2+Z,1/2+X - 1/2+Y,1/2+Z,1/2-X - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z - 1/2-Y,1/2+X,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-X,1/2-Z,1/2+Y - 1/2+X,1/2-Z,1/2-Y - 1/2+X,1/2+Z,1/2+Y - 1/2-X,1/2+Z,1/2-Y - 1/2-Z,1/2-Y,1/2+X - 1/2-Z,1/2+Y,1/2-X - 1/2+Z,1/2-Y,1/2-X - 1/2+Z,1/2+Y,1/2+X -230 96 48 Ia-3d PGm3barm CUBIC 'I 41/a -3 2/d' 'I a -3 d' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - Z,X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,Z,X - -Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,-X - 1/2-Y,-Z,1/2+X - 3/4+Y,1/4+X,1/4-Z - 3/4-Y,3/4-X,3/4-Z - 1/4+Y,1/4-X,3/4+Z - 1/4-Y,3/4+X,1/4+Z - 3/4+X,1/4+Z,1/4-Y - 1/4-X,3/4+Z,1/4+Y - 3/4-X,3/4-Z,3/4-Y - 1/4+X,1/4-Z,3/4+Y - 3/4+Z,1/4+Y,1/4-X - 1/4+Z,1/4-Y,3/4+X - 1/4-Z,3/4+Y,1/4+X - 3/4-Z,3/4-Y,3/4-X - -X,-Y,-Z - 1/2+X,Y,1/2-Z - X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,Z - -Z,-X,-Y - 1/2-Z,1/2+X,Y - 1/2+Z,X,1/2-Y - Z,1/2-X,1/2+Y - -Y,-Z,-X - Y,1/2-Z,1/2+X - 1/2-Y,1/2+Z,X - 1/2+Y,Z,1/2-X - 1/4-Y,3/4-X,3/4+Z - 1/4+Y,1/4+X,1/4+Z - 3/4-Y,3/4+X,1/4-Z - 3/4+Y,1/4-X,3/4-Z - 1/4-X,3/4-Z,3/4+Y - 3/4+X,1/4-Z,3/4-Y - 1/4+X,1/4+Z,1/4+Y - 3/4-X,3/4+Z,1/4-Y - 1/4-Z,3/4-Y,3/4+X - 3/4-Z,3/4+Y,1/4-X - 3/4+Z,1/4-Y,3/4-X - 1/4+Z,1/4+Y,1/4+X - 1/2+X,1/2+Y,1/2+Z - -X,1/2-Y,Z - 1/2-X,Y,-Z - X,-Y,1/2-Z - 1/2+Z,1/2+X,1/2+Y - Z,-X,1/2-Y - -Z,1/2-X,Y - 1/2-Z,X,-Y - 1/2+Y,1/2+Z,1/2+X - 1/2-Y,Z,-X - Y,-Z,1/2-X - -Y,1/2-Z,X - 1/4+Y,3/4+X,3/4-Z - 1/4-Y,1/4-X,1/4-Z - 3/4+Y,3/4-X,1/4+Z - 3/4-Y,1/4+X,3/4+Z - 1/4+X,3/4+Z,3/4-Y - 3/4-X,1/4+Z,3/4+Y - 1/4-X,1/4-Z,1/4-Y - 3/4+X,3/4-Z,1/4+Y - 1/4+Z,3/4+Y,3/4-X - 3/4+Z,3/4-Y,1/4+X - 3/4-Z,1/4+Y,3/4+X - 1/4-Z,1/4-Y,1/4-X - 1/2-X,1/2-Y,1/2-Z - X,1/2+Y,-Z - 1/2+X,-Y,Z - -X,Y,1/2+Z - 1/2-Z,1/2-X,1/2-Y - -Z,X,1/2+Y - Z,1/2+X,-Y - 1/2+Z,-X,Y - 1/2-Y,1/2-Z,1/2-X - 1/2+Y,-Z,X - -Y,Z,1/2+X - Y,1/2+Z,-X - 3/4-Y,1/4-X,1/4+Z - 3/4+Y,3/4+X,3/4+Z - 1/4-Y,1/4+X,3/4-Z - 1/4+Y,3/4-X,1/4-Z - 3/4-X,1/4-Z,1/4+Y - 1/4+X,3/4-Z,1/4-Y - 3/4+X,3/4+Z,3/4+Y - 1/4-X,1/4+Z,3/4-Y - 3/4-Z,1/4-Y,1/4+X - 1/4-Z,1/4+Y,3/4-X - 1/4+Z,3/4-Y,1/4-X - 3/4+Z,3/4+Y,3/4+X -1003 2 2 P112 PG2C MONOCLINIC 'P 1 1 2' !(dyad along z) - X,Y,Z - -X,-Y,Z -1004 2 2 P1121 PG2C MONOCLINIC 'P 1 1 21' !(unique axis c) - X,Y,Z - -X,-Y,1/2+Z -1005 4 2 B2 PG2C MONOCLINIC 'B 1 1 2' 'B 2' - X,Y,Z - -X,-Y,Z - 1/2+X,+Y,1/2+Z - 1/2-X,-Y,1/2+Z -2005 4 2 A2 PG2 MONOCLINIC 'A 1 2 1' - X,Y,Z - -X,Y,-Z - X,1/2+Y,1/2+Z - -X,1/2+Y,1/2-Z -3005 4 2 C21 PG2 MONOCLINIC 'C 1 21 1' ! (Origin on screw at 1/4X) - X,Y,Z - -X,1/2+Y,-Z - 1/2+X,1/2+Y,Z - 1/2-X,Y,-Z -4005 4 2 I2 PG2 MONOCLINIC 'I 1 2 1' 'I 2' !!! GJK @ 2003-06-02 - X,Y,Z - -X,Y,-Z - X+1/2,Y+1/2,Z+1/2 - -X+1/2,Y+1/2,-Z+1/2 -5005 4 2 I21 PG2 MONOCLINIC 'I 1 21 1' - X,Y,Z - -X,1/2+Y,-Z - X+1/2,Y+1/2,Z+1/2 - -X+1/2,Y,1/2-Z -1006 2 2 P11m PGmC MONOCLINIC 'P 1 1 m' - X,Y,Z - X,Y,-Z -1007 2 2 P11b PGmC MONOCLINIC 'P 1 1 b' - X,Y,Z - X,1/2+Y,-Z -1008 4 2 B11m PGmC MONOCLINIC 'B 1 1 m' - X,Y,Z - X,Y,-Z - 1/2+X,Y,1/2+Z - 1/2+X,Y,1/2-Z -1009 4 2 B11b PGmC MONOCLINIC 'B 1 1 b' - X,Y,Z - X,1/2+Y,-Z - 1/2+X,Y,1/2+Z - 1/2+X,1/2+Y,1/2-Z -1010 4 4 P112/m PG2/mC MONOCLINIC 'P 1 1 2/m' - X,Y,Z - X,Y,-Z - -X,-Y,Z - -X,-Y,-Z -1011 4 4 P1121/m PG2/mC MONOCLINIC 'P 1 1 21/m' - X,Y,Z - -X,-Y,1/2+Z - -X,-Y,-Z - X,Y,1/2-Z -1012 8 4 B112/m PG2/mC MONOCLINIC 'B 1 1 2/m' - X,Y,Z - X,Y,-Z - -X,-Y,Z - -X,-Y,-Z - 1/2+X,Y,1/2+Z - 1/2+X,Y,1/2-Z - 1/2-X,-Y,1/2+Z - 1/2-X,-Y,1/2-Z -1013 4 4 P112/b PG2/mC MONOCLINIC 'P 1 1 2/b' - X,Y,Z - -X,1/2-Y,Z - -X,-Y,-Z - X,1/2+Y,-Z -1014 4 4 P1121/b PG2/mC MONOCLINIC 'P 1 1 21/b' - X,Y,Z - -X,-Y,-Z - -X,1/2-Y,1/2+Z - X,1/2+Y,1/2-Z -2014 4 4 P121/n1 PG2/m MONOCLINIC 'P 1 21/n 1' - X,Y,Z - -X+1/2,Y+1/2,-Z+1/2 - -X,-Y,-Z - X+1/2,-Y+1/2,Z+1/2 -3014 4 4 P121/a1 PG2/m MONOCLINIC 'P 1 21/a 1' - X,Y,Z - -X+1/2,Y+1/2,-Z - -X,-Y,-Z - X+1/2,-Y+1/2,Z -1015 8 4 B112/b PG2/mC MONOCLINIC 'B 1 1 2/b' - X,Y,Z - -X,1/2-Y,Z - -X,-Y,-Z - X,1/2+Y,-Z - 1/2+X,Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-X,-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z -1017 4 4 P2122 PG222 ORTHORHOMBIC 'P 21 2 2' !(unique axis a) - X,Y,Z - -X,Y,-Z - 1/2+X,-Y,-Z - 1/2-X,-Y,Z -2017 4 4 P2212 PG222 ORTHORHOMBIC 'P 2 21 2' !(unique axis b) - X,Y,Z - X,1/2-Y,-Z - -X,1/2+Y,-Z - -X,-Y,Z -1018 4 4 P21212a PG222 ORTHORHOMBIC 'P 21 21 2 (a)' ! origin on 21 21, shift (1/4,1/4,0) - X,Y,Z - 1/2-X,1/2-Y,Z - X+1/2,-Y,-Z - -X,Y+1/2,-Z -2018 4 4 P21221 PG222 ORTHORHOMBIC 'P 21 2 21' !(unique axis b) - X,Y,Z - -X,Y,-Z - 1/2+X,-Y,1/2-Z - 1/2-X,-Y,1/2+Z -3018 4 4 P22121 PG222 ORTHORHOMBIC 'P 2 21 21' !(unique axis a) - X,Y,Z - X,-Y,-Z - -X,1/2+Y,1/2-Z - -X,1/2-Y,1/2+Z -1020 8 4 C2221a PG222 ORTHORHOMBIC 'C 2 2 21a)' ! P212121 with C centring, shift(1/4,0,0) - X,Y,Z - 1/2-X,-Y,1/2+Z - 1/2+X,1/2-Y,-Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2+Y,Z - -X,1/2-Y,1/2+Z - X,-Y,-Z - 1/2-X,Y,1/2-Z -1021 8 4 C222a PG222 ORTHORHOMBIC 'C 2 2 2a' ! C21212a origin on 21 21 - X,Y,Z - 1/2-X,1/2-Y,Z - X+1/2,-Y,-Z - -X,Y+1/2,-Z - 1/2+ X,1/2+Y,Z - -X,-Y,Z - X,1/2-Y,-Z - 1/2-X,Y,-Z -1022 16 4 F222a PG222 ORTHORHOMBIC 'F 2 2 2a' ! same as 1018 with face centring shift (1/4,0,0) - X,Y,Z - 1/2-X,1/2-Y,Z - X+1/2,-Y,-Z - -X,Y+1/2,-Z - X,Y+1/2,Z+1/2 - 1/2-X,-Y,Z+1/2 - X+1/2,-Y+1/2,-Z+1/2 - -X,Y,-Z+1/2 - X+1/2,Y,Z+1/2 - -X,1/2-Y,Z+1/2 - X,-Y,-Z+1/2 - -X+1/2,Y+1/2,-Z+1/2 - X+1/2,Y+1/2,Z - -X,-Y,Z - X,-Y+1/2,-Z - -X+1/2,Y,-Z -1023 8 4 I222a PG222 ORTHORHOMBIC 'I 2 2 2a' ! as 1018 with origin shift (1/4,1/4,1/4) - X,Y,Z - 1/2-X,1/2-Y,Z - X+1/2,-Y,-Z - -X,Y+1/2,-Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - X,1/2-Y,1/2-Z -1059 8 8 Pmmn2 PGmmm ORTHORHOMBIC 'P 21/m 21/m 2/n a' - X,Y,Z - 1/2-X,1/2-Y,Z - -X,1/2+Y,-Z - 1/2+X,-Y,-Z - -X,-Y,-Z - X+1/2,Y+1/2,-Z - X,1/2-Y,Z - 1/2-X,Y,Z -1094 8 8 P42212a PG422 TETRAGONAL 'P 42 21 2a' ! (as P21212a) origin on 21 21 ie Shift 1/4,1/4,1/4 - X,Y,Z - 1/2-X,1/2-Y,Z - -Y,X+1/2,1/2+Z - Y+1/2,-X,1/2+Z - -X,Y+1/2,-Z - X+1/2,-Y,-Z - Y,X,1/2-Z - 1/2-Y,1/2-X,1/2-Z -1197 24 12 I23a PG23 CUBIC 'I 2 3a' ! Expansion of 1023 which is an expansion of 1018 - X,Y,Z - 1/2-X,1/2-Y,Z - X+1/2,-Y,-Z - -X,Y+1/2,-Z - Y,Z,X - 1/2-Y,1/2-Z,X - Y+1/2,-Z,-X - -Y,Z+1/2,-X - Z,X,Y - 1/2-Z,1/2-X,Y - Z+1/2,-X,-Y - -Z,X+1/2,-Y - 1/2+X,1/2+Y,1/2+Z - -X,-Y,1/2+Z - X,1/2-Y,1/2-Z - 1/2-X,Y,1/2-Z - 1/2+Y,1/2+Z,1/2+X - -Y,-Z,1/2+X - Y,1/2-Z,1/2-X - 1/2-Y,Z,1/2-X - 1/2+Z,1/2+X,1/2+Y - -Z,-X,1/2+Y - Z,1/2-X,1/2-Y - 1/2-Z,X,1/2-Y diff --git a/dependencies/symop_old.lib b/dependencies/symop_old.lib deleted file mode 100644 index f93361d1c..000000000 --- a/dependencies/symop_old.lib +++ /dev/null @@ -1,4733 +0,0 @@ -1 1 1 P1 PG1 TRICLINIC 'P 1' - X,Y,Z -2 2 2 P-1 PG1bar TRICLINIC 'P -1' - X,Y,Z - -X,-Y,-Z -3 2 2 P2 PG2 MONOCLINIC 'P 1 2 1' - X,Y,Z - -X,Y,-Z -1003 2 2 P2 PG2 MONOCLINIC 'P 1 1 2' !(dyad along z) - X,Y,Z - -X,-Y,Z -4 2 2 P21 PG2 MONOCLINIC 'P 1 21 1' - X,Y,Z - -X,Y+1/2,-Z -3004 2 1 I21 PG2 MONOCLINIC 'I 1 21 1' - X,Y,Z * -X,1/2+Y,-Z - X+1/2,Y+1/2,Z+1/2 * -X+1/2,Y,1/2-Z -1004 1 1 P1121 PG2 MONOCLINIC 'P 1 1 21' !(unique axis c) - X,Y,Z * -X,-Y,1/2+Z -2005 2 1 A2 PG2 MONOCLINIC 'A 1 2 1' !(Origin on screw along b) - X, Y, Z * -X,1/2+Y,-Z - X,1/2+Y,1/2+Z * -X, Y,1/2-Z -5 4 2 C2 PG2 MONOCLINIC 'C 1 2 1' - X,Y,Z - -X,Y,-Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2+Y,-Z -1005 2 1 C21 PG2 MONOCLINIC 'C 1 21 1' ! (Origin on screw at 1/4X) - X, Y, Z * -X,1/2+Y,-Z - 1/2+X,1/2+Y,Z * 1/2-X, Y,-Z -6 2 2 Pm PGm MONOCLINIC 'P 1 m 1' - X,Y,Z - X,-Y,Z -7 2 2 Pc PGm MONOCLINIC 'P 1 c 1' - X,Y,Z - X,-Y,1/2+Z -8 4 2 Cm PGm MONOCLINIC 'C 1 m 1' - X,Y,Z - X,-Y,Z - 1/2+X,1/2+Y,Z - 1/2+X,1/2-Y,Z -9 4 2 Cc PGm MONOCLINIC 'C 1 c 1' - X,Y,Z - X,-Y,1/2+Z - 1/2+X,1/2+Y,Z - 1/2+X,1/2-Y,1/2+Z -10 4 4 P2/m PG2/m MONOCLINIC 'P 1 2/m 1' - X,Y,Z - X,-Y,Z - -X,Y,-Z - -X,-Y,-Z -11 4 4 P21/m PG2/m MONOCLINIC 'P 1 21/m 1' - X,Y,Z - -X,1/2+Y,-Z - -X,-Y,-Z - X,1/2-Y,Z -12 8 4 C2/m PG2/m MONOCLINIC 'C 1 2/m 1' - X,Y,Z - X,-Y,Z - -X,Y,-Z - -X,-Y,-Z - 1/2+X,1/2+Y,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2-X,1/2-Y,-Z -13 4 4 P2/c PG2/m MONOCLINIC 'P 1 2/c 1' - X,Y,Z - -X,Y,1/2-Z - -X,-Y,-Z - X,-Y,1/2+Z -14 4 4 P21/c PG2/m MONOCLINIC 'P 1 21/c 1' - X,Y,Z - -X,-Y,-Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2+Z -15 8 4 C2/c PG2/m MONOCLINIC 'C 1 2/c 1' - X,Y,Z - -X,Y,1/2-Z - -X,-Y,-Z - X,-Y,1/2+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2+Y,1/2-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2-Y,1/2+Z -16 4 4 P222 PG222 ORTHORHOMBIC 'P 2 2 2' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z -17 4 4 P2221 PG222 ORTHORHOMBIC 'P 2 2 21' - X,Y,Z - -X,-Y,1/2+Z - -X,Y,1/2-Z - X,-Y,-Z -1017 1 1 P2122 PG222 ORTHORHOMBIC 'P 21 2 2' !(unique axis a) - X,Y,Z * -X,Y,-Z * 1/2+X,-Y,-Z * 1/2-X,-Y,Z -2017 1 1 P2212 PG222 ORTHORHOMBIC 'P 2 21 2' !(unique axis b) - X,Y,Z * X,1/2-Y,-Z * -X,1/2+Y,-Z * -X,-Y,Z -18 4 4 P21212 PG222 ORTHORHOMBIC 'P 21 21 2' - X,Y,Z - -X,-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z -1018 1 1 P21212a PG222 ORTHORHOMBIC 'P 21 21 2 (a)' ! origin on 21 21, shift (1/4,1/4,0) - X,Y,Z * 1/2-X,1/2-Y,Z * X+1/2,-Y,-Z * -X,Y+1/2,-Z -2018 1 1 P21221 PG222 ORTHORHOMBIC 'P 21 2 21' !(unique axis b) - X,Y,Z * -X,Y,-Z * 1/2+X,-Y,1/2-Z * 1/2-X,-Y,1/2+Z -3018 1 1 P22121 PG222 ORTHORHOMBIC 'P 2 21 21' !(unique axis a) - X,Y,Z * X,-Y,-Z * -X,1/2+Y,1/2-Z * -X,1/2-Y,1/2+Z -19 4 4 P212121 PG222 ORTHORHOMBIC 'P 21 21 21' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z -20 8 4 C2221 PG222 ORTHORHOMBIC 'C 2 2 21' - X,Y,Z - -X,-Y,1/2+Z - -X,Y,1/2-Z - X,-Y,-Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z -1020 2 1 C2221a PG222 ORTHORHOMBIC 'C 2 2 21 (a)' ! P212121 with C centring, shift(1/4,0,0) - X,Y,Z * 1/2-X,-Y,1/2+Z * 1/2+X,1/2-Y,-Z * -X,1/2+Y,1/2-Z - 1/2+X,1/2+Y,Z * -X,1/2-Y,1/2+Z * X,-Y,-Z * 1/2-X,Y,1/2-Z -21 8 4 C222 PG222 ORTHORHOMBIC 'C 2 2 2' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z -1021 2 1 C222a PG222 ORTHORHOMBIC 'C 2 2 2 (a)' ! C21212a origin on 21 21 - X,Y,Z * 1/2-X,1/2-Y,Z * X+1/2,-Y,-Z * -X,Y+1/2,-Z - 1/2+ X,1/2+Y,Z * -X,-Y,Z * X,1/2-Y,-Z * 1/2-X,Y,-Z -22 16 4 F222 PG222 ORTHORHOMBIC 'F 2 2 2' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z -1022 4 1 F222a PG222 ORTHORHOMBIC 'F 2 2 2 (a)' ! same as 1018 with face centring ! shift (1/4,0,0) - X,Y,Z * 1/2-X,1/2-Y,Z * X+1/2,-Y,-Z * -X,Y+1/2,-Z - X,Y+1/2,Z+1/2 * 1/2-X,-Y,Z+1/2 * X+1/2,-Y+1/2,-Z+1/2 * -X,Y,-Z+1/2 - X+1/2,Y,Z+1/2 * -X,1/2-Y,Z+1/2 * X,-Y,-Z+1/2 * -X+1/2,Y+1/2,-Z+1/2 - X+1/2,Y+1/2,Z * -X,-Y,Z * X,-Y+1/2,-Z * -X+1/2,Y,-Z -23 8 4 I222 PG222 ORTHORHOMBIC 'I 2 2 2' - X,Y,Z - -X,-Y,Z - X,-Y,-Z - -X,Y,-Z - X+1/2,Y+1/2,Z+1/2 - -X+1/2,-Y+1/2,Z+1/2 - X+1/2,-Y+1/2,-Z+1/2 - -X+1/2,Y+1/2,-Z+1/2 -1023 3 1 I222a PG222 ORTHORHOMBIC 'I 2 2 2 (a)' ! same as 1018 with origin shift (1/4,1/4,1/4) - X,Y,Z * 1/2-X,1/2-Y,Z * X+1/2,-Y,-Z * -X,Y+1/2,-Z - 1/2+X,1/2+Y,1/2+Z * -X,-Y,1/2+Z - 1/2-X,Y,1/2-Z * X,1/2-Y,1/2-Z -24 8 4 I212121 PG222 ORTHORHOMBIC 'I 21 21 21' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - 1/2+X,1/2+Y,1/2+Z - -X,1/2-Y,Z - 1/2-X,Y,-Z - X,-Y,1/2-Z -25 4 4 Pmm2 PGmm2 ORTHORHOMBIC 'P m m 2' - X,Y,Z - -X,-Y,Z - X,-Y,Z - -X,Y,Z -26 4 4 Pmc21 PGmm2 ORTHORHOMBIC 'P m c 21' - X,Y,Z - -X,-Y,1/2+Z - X,-Y,1/2+Z - -X,Y,Z -27 4 4 Pcc2 PGmm2 ORTHORHOMBIC 'P c c 2' - X,Y,Z - -X,-Y,Z - X,-Y,1/2+Z - -X,Y,1/2+Z -28 4 4 Pma2 PGmm2 ORTHORHOMBIC 'P m a 2' - X,Y,Z - -X,-Y,Z - 1/2+X,-Y,Z - 1/2-X,Y,Z -29 4 4 Pca21 PGmm2 ORTHORHOMBIC 'P c a 21' - X,Y,Z - -X,-Y,1/2+Z - 1/2+X,-Y,Z - 1/2-X,Y,1/2+Z -30 4 4 Pnc2 PGmm2 ORTHORHOMBIC 'P n c 2' - X,Y,Z - -X,-Y,Z - X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z -31 4 4 Pmn21 PGmm2 ORTHORHOMBIC 'P m n 21' - X,Y,Z - 1/2-X,-Y,1/2+Z - 1/2+X,-Y,1/2+Z - -X,Y,Z -32 4 4 Pba2 PGmm2 ORTHORHOMBIC 'P b a 2' - X,Y,Z - -X,-Y,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -33 4 4 Pna21 PGmm2 ORTHORHOMBIC 'P n a 21' - X,Y,Z - -X,-Y,1/2+Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,1/2+Z -34 4 4 Pnn2 PGmm2 ORTHORHOMBIC 'P n n 2' - X,Y,Z - -X,-Y,Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -35 8 4 Cmm2 PGmm2 ORTHORHOMBIC 'C m m 2' - X,Y,Z - -X,-Y,Z - X,-Y,Z - -X,Y,Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -36 8 4 Cmc21 PGmm2 ORTHORHOMBIC 'C m c 21' - X,Y,Z - -X,-Y,1/2+Z - X,-Y,1/2+Z - -X,Y,Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,1/2+Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,Z -37 8 4 Ccc2 PGmm2 ORTHORHOMBIC 'C c c 2' - X,Y,Z - -X,-Y,Z - X,-Y,1/2+Z - -X,Y,1/2+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -38 8 4 Amm2 PGmm2 ORTHORHOMBIC 'A m m 2' - X,Y,Z - -X,-Y,Z - X,-Y,Z - -X,Y,Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z -39 8 4 Abm2 PGmm2 ORTHORHOMBIC 'A b m 2' - X,Y,Z - -X,-Y,Z - X,1/2-Y,Z - -X,1/2+Y,Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - X,-Y,1/2+Z - -X,Y,1/2+Z -40 8 4 Ama2 PGmm2 ORTHORHOMBIC 'A m a 2' - X,Y,Z - -X,-Y,Z - 1/2+X,-Y,Z - 1/2-X,Y,Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -41 8 4 Aba2 PGmm2 ORTHORHOMBIC 'A b a 2' - X,Y,Z - -X,-Y,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - 1/2+X,-Y,1/2+Z - 1/2-X,Y,1/2+Z -42 16 4 Fmm2 PGmm2 ORTHORHOMBIC 'F m m 2' - X,Y,Z - -X,-Y,Z - X,-Y,Z - -X,Y,Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2+X,-Y,1/2+Z - 1/2-X,Y,1/2+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -43 16 4 Fdd2 PGmm2 ORTHORHOMBIC 'F d d 2' - X,Y,Z - -X,-Y,Z - 1/4+X,1/4-Y,1/4+Z - 1/4-X,1/4+Y,1/4+Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - 1/4+X,3/4-Y,3/4+Z - 1/4-X,3/4+Y,3/4+Z - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 3/4+X,1/4-Y,3/4+Z - 3/4-X,1/4+Y,3/4+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 3/4+X,3/4-Y,1/4+Z - 3/4-X,3/4+Y,1/4+Z -44 8 4 Imm2 PGmm2 ORTHORHOMBIC 'I m m 2' - X,Y,Z - -X,-Y,Z - X,-Y,Z - -X,Y,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -45 8 4 Iba2 PGmm2 ORTHORHOMBIC 'I b a 2' - X,Y,Z - -X,-Y,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - X,-Y,1/2+Z - -X,Y,1/2+Z -46 8 4 Ima2 PGmm2 ORTHORHOMBIC 'I m a 2' - X,Y,Z - -X,-Y,Z - 1/2+X,-Y,Z - 1/2-X,Y,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z -47 8 8 Pmmm PGmmm ORTHORHOMBIC 'P 2/m 2/m 2/m' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z -48 8 8 Pnnn PGmmm ORTHORHOMBIC 'P 2/n 2/n 2/n' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -49 8 8 Pccm PGmmm ORTHORHOMBIC 'P 2/c 2/c 2/m' - X,Y,Z - -X,-Y,Z - -X,Y,1/2-Z - X,-Y,1/2-Z - -X,-Y,-Z - X,Y,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z -50 8 8 Pban PGmmm ORTHORHOMBIC 'P 2/b 2/a 2/n' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -51 8 8 Pmma PGmmm ORTHORHOMBIC 'P 21/m 2/m 2/a' - X,Y,Z - 1/2-X,-Y,Z - -X,Y,-Z - 1/2+X,-Y,-Z - -X,-Y,-Z - 1/2+X,Y,-Z - X,-Y,Z - 1/2-X,Y,Z -52 8 8 Pnna PGmmm ORTHORHOMBIC 'P 2/n 21/n 2/a' - X,Y,Z - 1/2-X,-Y,Z - 1/2-X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - -X,-Y,-Z - 1/2+X,Y,-Z - 1/2+X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z -53 8 8 Pmna PGmmm ORTHORHOMBIC 'P 2/m 2/n 21/a' - X,Y,Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - X,-Y,-Z - -X,-Y,-Z - 1/2+X,Y,1/2-Z - 1/2+X,-Y,1/2+Z - -X,Y,Z -54 8 8 Pcca PGmmm ORTHORHOMBIC 'P 21/c 2/c 2/a' - X,Y,Z - 1/2-X,-Y,Z - -X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - -X,-Y,-Z - 1/2+X,Y,-Z - X,-Y,1/2+Z - 1/2-X,Y,1/2+Z -55 8 8 Pbam PGmmm ORTHORHOMBIC 'P 21/b 21/a 2/m' - X,Y,Z - -X,-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - -X,-Y,-Z - X,Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -56 8 8 Pccn PGmmm ORTHORHOMBIC 'P 21/c 21/c 2/n' - X,Y,Z - 1/2-X,1/2-Y,Z - -X,1/2+Y,1/2-Z - 1/2+X,-Y,1/2-Z - -X,-Y,-Z - 1/2+X,1/2+Y,-Z - X,1/2-Y,1/2+Z - 1/2-X,Y,1/2+Z -57 8 8 Pbcm PGmmm ORTHORHOMBIC 'P 2/b 21/c 21/m' - X,Y,Z - -X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,-Z - -X,-Y,-Z - X,Y,1/2-Z - X,1/2-Y,1/2+Z - -X,1/2+Y,Z -58 8 8 Pnnm PGmmm ORTHORHOMBIC 'P 21/n 21/n 2/m' - X,Y,Z - -X,-Y,Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - -X,-Y,-Z - X,Y,-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -59 8 8 Pmmn PGmmm ORTHORHOMBIC 'P 21/m 21/m 2/n' - X,Y,Z - -X,-Y,Z - 1/2-X,Y+1/2,-Z - X+1/2,1/2-Y,-Z - 1/2-X,1/2-Y,-Z - X+1/2,Y+1/2,-Z - X,-Y,Z - -X,Y,Z -1059 8 8 Pmmn2 PGmmm ORTHORHOMBIC 'P 21/m 21/m 2/n (2)' - X,Y,Z - 1/2-X,1/2-Y,Z - -X,1/2+Y,-Z - 1/2+X,-Y,-Z - -X,-Y,-Z - X+1/2,Y+1/2,-Z - X,1/2-Y,Z - 1/2-X,Y,Z -60 8 8 Pbcn PGmmm ORTHORHOMBIC 'P 21/b 2/c 21/n' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -X,Y,1/2-Z - 1/2+X,1/2-Y,-Z - -X,-Y,-Z - 1/2+X,1/2+Y,1/2-Z - X,-Y,1/2+Z - 1/2-X,1/2+Y,Z -61 8 8 Pbca PGmmm ORTHORHOMBIC 'P 21/b 21/c 21/a' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - -X,-Y,-Z - 1/2+X,Y,1/2-Z - X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,Z -62 8 8 Pnma PGmmm ORTHORHOMBIC 'P 21/n 21/m 21/a' - X,Y,Z - -X+1/2,-Y,Z+1/2 - -X,Y+1/2,-Z - X+1/2,-Y+1/2,-Z+1/2 - -X,-Y,-Z - X+1/2,Y,-Z+1/2 - X,-Y+1/2,Z - -X+1/2,Y+1/2,Z+1/2 -63 16 8 Cmcm PGmmm ORTHORHOMBIC 'C 2/m 2/c 21/m' - X,Y,Z - -X,-Y,1/2+Z - -X,Y,1/2-Z - X,-Y,-Z - -X,-Y,-Z - X,Y,1/2-Z - X,-Y,1/2+Z - -X,Y,Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,Z -64 16 8 Cmca PGmmm ORTHORHOMBIC 'C 2/m 2/c 21/a' - X,Y,Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,-Y,-Z - -X,-Y,-Z - X,1/2+Y,1/2-Z - X,1/2-Y,1/2+Z - -X,Y,Z - 1/2+X,1/2+Y,Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,1/2-Y,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,Y,1/2-Z - 1/2+X,-Y,1/2+Z - 1/2-X,1/2+Y,Z -65 16 8 Cmmm PGmmm ORTHORHOMBIC 'C 2/m 2/m 2/m' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -66 16 8 Cccm PGmmm ORTHORHOMBIC 'C 2/c 2/c 2/m' - X,Y,Z - -X,-Y,Z - -X,Y,1/2-Z - X,-Y,1/2-Z - -X,-Y,-Z - X,Y,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -67 16 8 Cmma PGmmm ORTHORHOMBIC 'C 2/m 2/m 2/a' - X,Y,Z - -X,1/2-Y,Z - -X,1/2+Y,-Z - X,-Y,-Z - -X,-Y,-Z - X,1/2+Y,-Z - X,1/2-Y,Z - -X,Y,Z - 1/2+X,1/2+Y,Z - 1/2-X,-Y,Z - 1/2-X,Y,-Z - 1/2+X,1/2-Y,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,Y,-Z - 1/2+X,-Y,Z - 1/2-X,1/2+Y,Z -68 16 8 Ccca PGmmm ORTHORHOMBIC 'C 2/c 2/c 2/a' - X,Y,Z - 1/2-X,1/2-Y,Z - -X,Y,-Z - 1/2+X,1/2-Y,-Z - -X,1/2-Y,1/2-Z - 1/2+X,Y,1/2-Z - X,1/2-Y,1/2+Z - 1/2-X,Y,1/2+Z - 1/2+X,1/2+Y,Z - -X,-Y,Z - 1/2-X,1/2+Y,-Z - X,-Y,-Z - 1/2-X,-Y,1/2-Z - X,1/2+Y,1/2-Z - 1/2+X,-Y,1/2+Z - -X,1/2+Y,1/2+Z -69 32 8 Fmmm PGmmm ORTHORHOMBIC 'F 2/m 2/m 2/m' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - -X,1/2-Y,1/2-Z - X,1/2+Y,1/2-Z - X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - 1/2-X,-Y,1/2-Z - 1/2+X,Y,1/2-Z - 1/2+X,-Y,1/2+Z - 1/2-X,Y,1/2+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z -70 32 8 Fddd PGmmm ORTHORHOMBIC 'F 2/d 2/d 2/d' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - 1/4-X,1/4-Y,1/4-Z - 1/4+X,1/4+Y,1/4-Z - 1/4+X,1/4-Y,1/4+Z - 1/4-X,1/4+Y,1/4+Z - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - 1/4-X,3/4-Y,3/4-Z - 1/4+X,3/4+Y,3/4-Z - 1/4+X,3/4-Y,3/4+Z - 1/4-X,3/4+Y,3/4+Z - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - 3/4-X,1/4-Y,3/4-Z - 3/4+X,1/4+Y,3/4-Z - 3/4+X,1/4-Y,3/4+Z - 3/4-X,1/4+Y,3/4+Z - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 3/4-X,3/4-Y,1/4-Z - 3/4+X,3/4+Y,1/4-Z - 3/4+X,3/4-Y,1/4+Z - 3/4-X,3/4+Y,1/4+Z -71 16 8 Immm PGmmm ORTHORHOMBIC 'I 2/m 2/m 2/m' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -72 16 8 Ibam PGmmm ORTHORHOMBIC 'I 2/b 2/a 2/m' - X,Y,Z - -X,-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - -X,-Y,-Z - X,Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - -X,Y,1/2-Z - X,-Y,1/2-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - X,-Y,1/2+Z - -X,Y,1/2+Z -73 16 8 Ibca PGmmm ORTHORHOMBIC 'I 21/b 21/c 21/a' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - -X,-Y,-Z - 1/2+X,Y,1/2-Z - X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,Z - 1/2+X,1/2+Y,1/2+Z - -X,1/2-Y,Z - 1/2-X,Y,-Z - X,-Y,1/2-Z - 1/2-X,1/2-Y,1/2-Z - X,1/2+Y,-Z - 1/2+X,-Y,Z - -X,Y,1/2+Z -74 16 8 Imma PGmmm ORTHORHOMBIC 'I 21/m 21/m 21/a' - X,Y,Z - -X,1/2-Y,Z - -X,1/2+Y,-Z - X,-Y,-Z - -X,-Y,-Z - X,1/2+Y,-Z - X,1/2-Y,Z - -X,Y,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,Y,1/2-Z - 1/2+X,-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z -75 4 4 P4 PG4 TETRAGONAL 'P 4' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z -76 4 4 P41 PG4 TETRAGONAL 'P 41' - X,Y,Z - -X,-Y,1/2+Z - -Y,X,1/4+Z - Y,-X,3/4+Z -77 4 4 P42 PG4 TETRAGONAL 'P 42' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z -78 4 4 P43 PG4 TETRAGONAL 'P 43' - X,Y,Z - -X,-Y,1/2+Z - -Y,X,3/4+Z - Y,-X,1/4+Z -79 8 4 I4 PG4 TETRAGONAL 'I 4' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z -80 8 4 I41 PG4 TETRAGONAL 'I 41' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z -81 4 4 P-4 PG4bar TETRAGONAL 'P -4' - X,Y,Z - -X,-Y,Z - Y,-X,-Z - -Y,X,-Z -82 8 4 I-4 PG4bar TETRAGONAL 'I -4' - X,Y,Z - -X,-Y,Z - Y,-X,-Z - -Y,X,-Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2+Y,1/2-X,1/2-Z - 1/2-Y,1/2+X,1/2-Z -83 8 8 P4/m PG4/m TETRAGONAL 'P 4/m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z -84 8 8 P42/m PG4/m TETRAGONAL 'P 42/m' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - -X,-Y,-Z - X,Y,-Z - Y,-X,1/2-Z - -Y,X,1/2-Z -85 8 8 P4/n PG4/m TETRAGONAL 'P 4/n' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,Z - 1/2+Y,1/2-X,Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - Y,-X,-Z - -Y,X,-Z -86 8 8 P42/n PG4/m TETRAGONAL 'P 42/n' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - Y,-X,-Z - -Y,X,-Z -87 16 8 I4/m PG4/m TETRAGONAL 'I 4/m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-Y,1/2+X,1/2-Z -88 16 8 I41/a PG4/m TETRAGONAL 'I 41/a' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - -X,1/2-Y,1/4-Z - 1/2+X,Y,3/4-Z - Y,-X,-Z - 1/2-Y,1/2+X,1/2-Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z - 1/2-X,-Y,3/4-Z - X,1/2+Y,1/4-Z - 1/2+Y,1/2-X,1/2-Z - -Y,X,-Z -89 8 8 P422 PG422 TETRAGONAL 'P 4 2 2' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,-Z - X,-Y,-Z - Y,X,-Z - -Y,-X,-Z -90 8 8 P4212 PG422 TETRAGONAL 'P 4 21 2' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,Z - 1/2+Y,1/2-X,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - Y,X,-Z - -Y,-X,-Z -91 8 8 P4122 PG422 TETRAGONAL 'P 41 2 2' - X,Y,Z - -X,-Y,1/2+Z - -Y,X,1/4+Z - Y,-X,3/4+Z - -X,Y,-Z - X,-Y,1/2-Z - Y,X,3/4-Z - -Y,-X,1/4-Z -92 8 8 P41212 PG422 TETRAGONAL 'P 41 21 2' - X,Y,Z - -X,-Y,1/2+Z - 1/2-Y,1/2+X,1/4+Z - 1/2+Y,1/2-X,3/4+Z - 1/2-X,1/2+Y,1/4-Z - 1/2+X,1/2-Y,3/4-Z - Y,X,-Z - -Y,-X,1/2-Z -93 8 8 P4222 PG422 TETRAGONAL 'P 42 2 2' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - -X,Y,-Z - X,-Y,-Z - Y,X,1/2-Z - -Y,-X,1/2-Z -94 8 8 P42212 PG422 TETRAGONAL 'P 42 21 2' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - Y,X,-Z - -Y,-X,-Z -1094 4 4 P42212a PG422 TETRAGONAL 'P 42 21 2 (a)' ! (as P21212a) origin on 21 21 ie Shift 1/4,1/4,1/4 - X,Y,Z * 1/2-X,1/2-Y,Z - -Y,X+1/2,1/2+Z * Y+1/2,-X,1/2+Z - -X,Y+1/2,-Z * X+1/2,-Y,-Z - Y,X,1/2-Z * 1/2-Y,1/2-X,1/2-Z -95 8 8 P4322 PG422 TETRAGONAL 'P 43 2 2' - X,Y,Z - -X,-Y,1/2+Z - -Y,X,3/4+Z - Y,-X,1/4+Z - -X,Y,-Z - X,-Y,1/2-Z - Y,X,1/4-Z - -Y,-X,3/4-Z -96 8 8 P43212 PG422 TETRAGONAL 'P 43 21 2' - X,Y,Z - -X,-Y,1/2+Z - 1/2-Y,1/2+X,3/4+Z - 1/2+Y,1/2-X,1/4+Z - 1/2-X,1/2+Y,3/4-Z - 1/2+X,1/2-Y,1/4-Z - Y,X,-Z - -Y,-X,1/2-Z -97 16 8 I422 PG422 TETRAGONAL 'I 4 2 2' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,-Z - X,-Y,-Z - Y,X,-Z - -Y,-X,-Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z -98 16 8 I4122 PG422 TETRAGONAL 'I 41 2 2' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - 1/2-X,Y,3/4-Z - X,1/2-Y,1/4-Z - 1/2+Y,1/2+X,1/2-Z - -Y,-X,-Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z - -X,1/2+Y,1/4-Z - 1/2+X,-Y,3/4-Z - Y,X,-Z - 1/2-Y,1/2-X,1/2-Z -99 8 8 P4mm PG4mm TETRAGONAL 'P 4 m m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - X,-Y,Z - -X,Y,Z - -Y,-X,Z - Y,X,Z -100 8 8 P4bm PG4mm TETRAGONAL 'P 4 b m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -101 8 8 P42cm PG4mm TETRAGONAL 'P 42 c m' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - X,-Y,1/2+Z - -X,Y,1/2+Z - -Y,-X,Z - Y,X,Z -102 8 8 P42nm PG4mm TETRAGONAL 'P 42 n m' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - -Y,-X,Z - Y,X,Z -103 8 8 P4cc PG4mm TETRAGONAL 'P 4 c c' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - X,-Y,1/2+Z - -X,Y,1/2+Z - -Y,-X,1/2+Z - Y,X,1/2+Z -104 8 8 P4nc PG4mm TETRAGONAL 'P 4 n c' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -105 8 8 P42mc PG4mm TETRAGONAL 'P 42 m c' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - X,-Y,Z - -X,Y,Z - -Y,-X,1/2+Z - Y,X,1/2+Z -106 8 8 P42bc PG4mm TETRAGONAL 'P 42 b c' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -107 16 8 I4mm PG4mm TETRAGONAL 'I 4 m m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - X,-Y,Z - -X,Y,Z - -Y,-X,Z - Y,X,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -108 16 8 I4cm PG4mm TETRAGONAL 'I 4 c m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - X,-Y,1/2+Z - -X,Y,1/2+Z - -Y,-X,1/2+Z - Y,X,1/2+Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -109 16 8 I41md PG4mm TETRAGONAL 'I 41 m d' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - X,-Y,Z - 1/2-X,1/2+Y,1/2+Z - -Y,1/2-X,1/4+Z - 1/2+Y,X,3/4+Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z - 1/2+X,1/2-Y,1/2+Z - -X,Y,Z - 1/2-Y,-X,3/4+Z - Y,1/2+X,1/4+Z -110 16 8 I41cd PG4mm TETRAGONAL 'I 41 c d' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - X,-Y,1/2+Z - 1/2-X,1/2+Y,Z - -Y,1/2-X,3/4+Z - 1/2+Y,X,1/4+Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z - 1/2+X,1/2-Y,Z - -X,Y,1/2+Z - 1/2-Y,-X,1/4+Z - Y,1/2+X,3/4+Z -111 8 8 P-42m PG4bar2m TETRAGONAL 'P -4 2 m' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - -X,Y,-Z - X,-Y,-Z - -Y,-X,Z - Y,X,Z -112 8 8 P-42c PG4bar2m TETRAGONAL 'P -4 2 c' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - -X,Y,1/2-Z - X,-Y,1/2-Z - -Y,-X,1/2+Z - Y,X,1/2+Z -113 8 8 P-421m PG4bar2m TETRAGONAL 'P -4 21 m' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -114 8 8 P-421c PG4bar2m TETRAGONAL 'P -4 21 c' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -115 8 8 P-4m2 PG4barm2 TETRAGONAL 'P -4 m 2' - X,Y,Z - -X,-Y,Z - Y,-X,-Z - -Y,X,-Z - X,-Y,Z - -X,Y,Z - Y,X,-Z - -Y,-X,-Z -116 8 8 P-4c2 PG4barm2 TETRAGONAL 'P -4 c 2' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - Y,X,1/2-Z - -Y,-X,1/2-Z -117 8 8 P-4b2 PG4barm2 TETRAGONAL 'P -4 b 2' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2+Y,1/2+X,-Z - 1/2-Y,1/2-X,-Z -118 8 8 P-4n2 PG4barm2 TETRAGONAL 'P -4 n 2' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z -119 16 8 I-4m2 PG4barm2 TETRAGONAL 'I -4 m 2' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - X,-Y,Z - -X,Y,Z - Y,X,-Z - -Y,-X,-Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z -120 16 8 I-4c2 PG4barm2 TETRAGONAL 'I -4 c 2' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - Y,X,1/2-Z - -Y,-X,1/2-Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2+Y,1/2+X,-Z - 1/2-Y,1/2-X,-Z -121 16 8 I-42m PG4bar2m TETRAGONAL 'I -4 2 m' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - -X,Y,-Z - X,-Y,-Z - -Y,-X,Z - Y,X,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -122 16 8 I-42d PG4bar2m TETRAGONAL 'I -4 2 d' - X,Y,Z - -X,-Y,Z - -Y,X,-Z - Y,-X,-Z - 1/2-X,Y,3/4-Z - 1/2+X,-Y,3/4-Z - 1/2-Y,-X,3/4+Z - 1/2+Y,X,3/4+Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2-Z - 1/2+Y,1/2-X,1/2-Z - -X,1/2+Y,1/4-Z - X,1/2-Y,1/4-Z - -Y,1/2-X,1/4+Z - Y,1/2+X,1/4+Z -123 16 16 P4/mmm PG4/mmm TETRAGONAL 'P 4/m 2/m 2/m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,-Z - X,-Y,-Z - Y,X,-Z - -Y,-X,-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,Z - -X,Y,Z - -Y,-X,Z - Y,X,Z -124 16 16 P4/mcc PG4/mmm TETRAGONAL 'P 4/m 2/c 2/c' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,1/2-Z - X,-Y,1/2-Z - Y,X,1/2-Z - -Y,-X,1/2-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - -Y,-X,1/2+Z - Y,X,1/2+Z -125 16 16 P4/nbm PG4/mmm TETRAGONAL 'P 4/n 2/b 2/m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,-Z - X,-Y,-Z - Y,X,-Z - -Y,-X,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+Y,1/2-X,-Z - 1/2-Y,1/2+X,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -126 16 16 P4/nnc PG4/mmm TETRAGONAL 'P 4/n 2/n 2/c' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,-Z - X,-Y,-Z - Y,X,-Z - -Y,-X,-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-Y,1/2+X,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -127 16 16 P4/mbm PG4/mmm TETRAGONAL 'P 4/m 21/b 2/m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Y,1/2+X,-Z - 1/2-Y,1/2-X,-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -128 16 16 P4/mnc PG4/mmm TETRAGONAL 'P 4/m 21/n 2/c' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -129 16 16 P4/nmm PG4/mmm TETRAGONAL 'P 4/n 21/m 2/m' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,Z - 1/2+Y,1/2-X,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - Y,X,-Z - -Y,-X,-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,Z - -X,Y,Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -130 16 16 P4/ncc PG4/mmm TETRAGONAL 'P 4/n 2/c 2/c' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,Z - 1/2+Y,1/2-X,Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - Y,X,1/2-Z - -Y,-X,1/2-Z - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -131 16 16 P42/mmc PG4/mmm TETRAGONAL 'P 42/m 2/m 2/c' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - -X,Y,-Z - X,-Y,-Z - Y,X,1/2-Z - -Y,-X,1/2-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,1/2-Z - -Y,X,1/2-Z - X,-Y,Z - -X,Y,Z - -Y,-X,1/2+Z - Y,X,1/2+Z -132 16 16 P42/mcm PG4/mmm TETRAGONAL 'P 42/m 2/c 2/m' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - -X,Y,1/2-Z - X,-Y,1/2-Z - Y,X,-Z - -Y,-X,-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,1/2-Z - -Y,X,1/2-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - -Y,-X,Z - Y,X,Z -133 16 16 P42/nbc PG4/mmm TETRAGONAL 'P 42/n 2/b 2/c' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - -X,Y,1/2-Z - X,-Y,1/2-Z - 1/2+Y,1/2+X,-Z - 1/2-Y,1/2-X,-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - Y,-X,-Z - -Y,X,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - -Y,-X,1/2+Z - Y,X,1/2+Z -134 16 16 P42/nnm PG4/mmm TETRAGONAL 'P 42/n 2/n 2/m' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - -X,Y,-Z - X,-Y,-Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - Y,-X,-Z - -Y,X,-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - -Y,-X,Z - Y,X,Z -135 16 16 P42/mbc PG4/mmm TETRAGONAL 'P 42/m 21/b 2/c' - X,Y,Z - -X,-Y,Z - -Y,X,1/2+Z - Y,-X,1/2+Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,1/2-Z - -Y,X,1/2-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -136 16 16 P42/mnm PG4/mmm TETRAGONAL 'P 42/m 21/n 2/m' - X,Y,Z - -X,-Y,Z - 1/2-Y,X+1/2,Z+1/2 - Y+1/2,1/2-X,Z+1/2 - 1/2-X,Y+1/2,1/2-Z - X+1/2,1/2-Y,1/2-Z - Y,X,-Z - -Y,-X,-Z - -X,-Y,-Z - X,Y,-Z - Y+1/2,1/2-X,1/2-Z - 1/2-Y,X+1/2,1/2-Z - X+1/2,1/2-Y,Z+1/2 - 1/2-X,Y+1/2,Z+1/2 - -Y,-X,Z - Y,X,Z -137 16 16 P42/nmc PG4/mmm TETRAGONAL 'P 42/n 21/m 2/c' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - Y,X,-Z - -Y,-X,-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,Z - -X,Y,Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -138 16 16 P42/ncm PG4/mmm TETRAGONAL 'P 42/n 21/c 2/m' - X,Y,Z - -X,-Y,Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - Y,X,1/2-Z - -Y,-X,1/2-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -139 32 16 I4/mmm PG4/mmm TETRAGONAL 'I 4/m 2/m 2/m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,-Z - X,-Y,-Z - Y,X,-Z - -Y,-X,-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,Z - -X,Y,Z - -Y,-X,Z - Y,X,Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-Y,1/2+X,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z -140 32 16 I4/mcm PG4/mmm TETRAGONAL 'I 4/m 2/c 2/m' - X,Y,Z - -X,-Y,Z - -Y,X,Z - Y,-X,Z - -X,Y,1/2-Z - X,-Y,1/2-Z - Y,X,1/2-Z - -Y,-X,1/2-Z - -X,-Y,-Z - X,Y,-Z - Y,-X,-Z - -Y,X,-Z - X,-Y,1/2+Z - -X,Y,1/2+Z - -Y,-X,1/2+Z - Y,X,1/2+Z - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+Y,1/2-X,1/2+Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Y,1/2+X,-Z - 1/2-Y,1/2-X,-Z - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-Y,1/2+X,1/2-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Y,1/2-X,Z - 1/2+Y,1/2+X,Z -141 32 16 I41/amd PG4/mmm TETRAGONAL 'I 41/a 2/m 2/d' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - 1/2-X,Y,3/4-Z - X,1/2-Y,1/4-Z - 1/2+Y,1/2+X,1/2-Z - -Y,-X,-Z - -X,1/2-Y,1/4-Z - 1/2+X,Y,3/4-Z - Y,-X,-Z - 1/2-Y,1/2+X,1/2-Z - 1/2+X,1/2-Y,1/2+Z - -X,Y,Z - 1/2-Y,-X,3/4+Z - Y,1/2+X,1/4+Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z - -X,1/2+Y,1/4-Z - 1/2+X,-Y,3/4-Z - Y,X,-Z - 1/2-Y,1/2-X,1/2-Z - 1/2-X,-Y,3/4-Z - X,1/2+Y,1/4-Z - 1/2+Y,1/2-X,1/2-Z - -Y,X,-Z - X,-Y,Z - 1/2-X,1/2+Y,1/2+Z - -Y,1/2-X,1/4+Z - 1/2+Y,X,3/4+Z -142 32 16 I41/acd PG4/mmm TETRAGONAL 'I 41/a 2/c 2/d' - X,Y,Z - 1/2-X,1/2-Y,1/2+Z - -Y,1/2+X,1/4+Z - 1/2+Y,-X,3/4+Z - 1/2-X,Y,1/4-Z - X,1/2-Y,3/4-Z - 1/2+Y,1/2+X,-Z - -Y,-X,1/2-Z - -X,1/2-Y,1/4-Z - 1/2+X,Y,3/4-Z - Y,-X,-Z - 1/2-Y,1/2+X,1/2-Z - 1/2+X,1/2-Y,Z - -X,Y,1/2+Z - 1/2-Y,-X,1/4+Z - Y,1/2+X,3/4+Z - 1/2+X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-Y,X,3/4+Z - Y,1/2-X,1/4+Z - -X,1/2+Y,3/4-Z - 1/2+X,-Y,1/4-Z - Y,X,1/2-Z - 1/2-Y,1/2-X,-Z - 1/2-X,-Y,3/4-Z - X,1/2+Y,1/4-Z - 1/2+Y,1/2-X,1/2-Z - -Y,X,-Z - X,-Y,1/2+Z - 1/2-X,1/2+Y,Z - -Y,1/2-X,3/4+Z - 1/2+Y,X,1/4+Z -143 3 3 P3 PG3 TRIGONAL 'P 3' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z -144 3 3 P31 PG3 TRIGONAL 'P 31' - X,Y,Z - -Y,X-Y,Z+1/3 - Y-X,-X,Z+2/3 -145 3 3 P32 PG3 TRIGONAL 'P 32' - X,Y,Z - -Y,X-Y,Z+2/3 - Y-X,-X,Z+1/3 -146 9 3 R3 PG3 TRIGONAL 'R 3' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - X+2/3,Y+1/3,Z+1/3 - -Y+2/3,X-Y+1/3,Z+1/3 - Y-X+2/3,-X+1/3,Z+1/3 - X+1/3,Y+2/3,Z+2/3 - -Y+1/3,X-Y+2/3,Z+2/3 - Y-X+1/3,-X+2/3,Z+2/3 -147 6 6 P-3 PG3bar TRIGONAL 'P -3' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z -148 18 6 R-3 PG3bar TRIGONAL 'R -3' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - 2/3+X,1/3+Y,1/3+Z - 2/3-Y,1/3+X-Y,1/3+Z - 2/3+Y-X,1/3-X,1/3+Z - 2/3-X,1/3-Y,1/3-Z - 2/3+Y,1/3+Y-X,1/3-Z - 2/3+X-Y,1/3+X,1/3-Z - 1/3+X,2/3+Y,2/3+Z - 1/3-Y,2/3+X-Y,2/3+Z - 1/3+Y-X,2/3-X,2/3+Z - 1/3-X,2/3-Y,2/3-Z - 1/3+Y,2/3+Y-X,2/3-Z - 1/3+X-Y,2/3+X,2/3-Z -149 6 6 P312 PG312 TRIGONAL 'P 3 1 2' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z -150 6 6 P321 PG321 TRIGONAL 'P 3 2 1' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z -151 6 6 P3112 PG312 TRIGONAL 'P 31 1 2' - X,Y,Z - -Y,X-Y,1/3+Z - Y-X,-X,2/3+Z - -Y,-X,2/3-Z - Y-X,Y,1/3-Z - X,X-Y,-Z -152 6 6 P3121 PG321 TRIGONAL 'P 31 2 1' - X,Y,Z - -Y,X-Y,Z+1/3 - Y-X,-X,Z+2/3 - Y,X,-Z - X-Y,-Y,2/3-Z - -X,Y-X,1/3-Z -153 6 6 P3212 PG312 TRIGONAL 'P 32 1 2' - X,Y,Z - -Y,X-Y,2/3+Z - Y-X,-X,1/3+Z - -Y,-X,1/3-Z - Y-X,Y,2/3-Z - X,X-Y,-Z -154 6 6 P3221 PG321 TRIGONAL 'P 32 2 1' - X,Y,Z - -Y,X-Y,Z+2/3 - Y-X,-X,Z+1/3 - Y,X,-Z - X-Y,-Y,1/3-Z - -X,Y-X,2/3-Z -155 18 6 R32 PG32 TRIGONAL 'R 3 2' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - 2/3+X,1/3+Y,1/3+Z - 2/3-Y,1/3+X-Y,1/3+Z - 2/3+Y-X,1/3-X,1/3+Z - 2/3+Y,1/3+X,1/3-Z - 2/3+X-Y,1/3-Y,1/3-Z - 2/3-X,1/3+Y-X,1/3-Z - 1/3+X,2/3+Y,2/3+Z - 1/3-Y,2/3+X-Y,2/3+Z - 1/3+Y-X,2/3-X,2/3+Z - 1/3+Y,2/3+X,2/3-Z - 1/3+X-Y,2/3-Y,2/3-Z - 1/3-X,2/3+Y-X,2/3-Z -156 6 6 P3m1 PG3m1 TRIGONAL 'P 3 m 1' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z -157 6 6 P31m PG31m TRIGONAL 'P 3 1 m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -158 6 6 P3c1 PG3m1 TRIGONAL 'P 3 c 1' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z -159 6 6 P31c PG31m TRIGONAL 'P 3 1 c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -160 18 6 R3m PG3m TRIGONAL 'R 3 m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - 2/3+X,1/3+Y,1/3+Z - 2/3-Y,1/3+X-Y,1/3+Z - 2/3+Y-X,1/3-X,1/3+Z - 2/3-Y,1/3-X,1/3+Z - 2/3+Y-X,1/3+Y,1/3+Z - 2/3+X,1/3+X-Y,1/3+Z - 1/3+X,2/3+Y,2/3+Z - 1/3-Y,2/3+X-Y,2/3+Z - 1/3+Y-X,2/3-X,2/3+Z - 1/3-Y,2/3-X,2/3+Z - 1/3+Y-X,2/3+Y,2/3+Z - 1/3+X,2/3+X-Y,2/3+Z -161 18 6 R3c PG3m TRIGONAL 'R 3 c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - 2/3+X,1/3+Y,1/3+Z - 2/3-Y,1/3+X-Y,1/3+Z - 2/3+Y-X,1/3-X,1/3+Z - 2/3-Y,1/3-X,5/6+Z - 2/3+Y-X,1/3+Y,5/6+Z - 2/3+X,1/3+X-Y,5/6+Z - 1/3+X,2/3+Y,2/3+Z - 1/3-Y,2/3+X-Y,2/3+Z - 1/3+Y-X,2/3-X,2/3+Z - 1/3-Y,2/3-X,1/6+Z - 1/3+Y-X,2/3+Y,1/6+Z - 1/3+X,2/3+X-Y,1/6+Z -162 12 12 P-31m PG3bar1m TRIGONAL 'P -31 2/m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -163 12 12 P-31c PG3bar1m TRIGONAL 'P -31 2/c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -Y,-X,1/2-Z - Y-X,Y,1/2-Z - X,X-Y,1/2-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -164 12 12 P-3m1 PG3barm1 TRIGONAL 'P -3 2/m 1' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z -165 12 12 P-3c1 PG3barm1 TRIGONAL 'P -3 2/c 1' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,1/2-Z - X-Y,-Y,1/2-Z - -X,Y-X,1/2-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z -166 36 12 R-3m PG3barm TRIGONAL 'R -3 2/m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - 2/3+X,1/3+Y,1/3+Z - 2/3-Y,1/3+X-Y,1/3+Z - 2/3+Y-X,1/3-X,1/3+Z - 2/3+Y,1/3+X,1/3-Z - 2/3+X-Y,1/3-Y,1/3-Z - 2/3-X,1/3+Y-X,1/3-Z - 2/3-X,1/3-Y,1/3-Z - 2/3+Y,1/3+Y-X,1/3-Z - 2/3+X-Y,1/3+X,1/3-Z - 2/3-Y,1/3-X,1/3+Z - 2/3+Y-X,1/3+Y,1/3+Z - 2/3+X,1/3+X-Y,1/3+Z - 1/3+X,2/3+Y,2/3+Z - 1/3-Y,2/3+X-Y,2/3+Z - 1/3+Y-X,2/3-X,2/3+Z - 1/3+Y,2/3+X,2/3-Z - 1/3+X-Y,2/3-Y,2/3-Z - 1/3-X,2/3+Y-X,2/3-Z - 1/3-X,2/3-Y,2/3-Z - 1/3+Y,2/3+Y-X,2/3-Z - 1/3+X-Y,2/3+X,2/3-Z - 1/3-Y,2/3-X,2/3+Z - 1/3+Y-X,2/3+Y,2/3+Z - 1/3+X,2/3+X-Y,2/3+Z -167 36 12 R-3c PG3barm TRIGONAL 'R -3 2/c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - Y,X,1/2-Z - X-Y,-Y,1/2-Z - -X,Y-X,1/2-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - 2/3+X,1/3+Y,1/3+Z - 2/3-Y,1/3+X-Y,1/3+Z - 2/3+Y-X,1/3-X,1/3+Z - 2/3+Y,1/3+X,5/6-Z - 2/3+X-Y,1/3-Y,5/6-Z - 2/3-X,1/3+Y-X,5/6-Z - 2/3-X,1/3-Y,1/3-Z - 2/3+Y,1/3+Y-X,1/3-Z - 2/3+X-Y,1/3+X,1/3-Z - 2/3-Y,1/3-X,5/6+Z - 2/3+Y-X,1/3+Y,5/6+Z - 2/3+X,1/3+X-Y,5/6+Z - 1/3+X,2/3+Y,2/3+Z - 1/3-Y,2/3+X-Y,2/3+Z - 1/3+Y-X,2/3-X,2/3+Z - 1/3+Y,2/3+X,1/6-Z - 1/3+X-Y,2/3-Y,1/6-Z - 1/3-X,2/3+Y-X,1/6-Z - 1/3-X,2/3-Y,2/3-Z - 1/3+Y,2/3+Y-X,2/3-Z - 1/3+X-Y,2/3+X,2/3-Z - 1/3-Y,2/3-X,1/6+Z - 1/3+Y-X,2/3+Y,1/6+Z - 1/3+X,2/3+X-Y,1/6+Z -168 6 6 P6 PG6 HEXAGONAL 'P 6' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z -169 6 6 P61 PG6 HEXAGONAL 'P 61' - X,Y,Z - -Y,X-Y,Z+1/3 - Y-X,-X,Z+2/3 - -X,-Y,Z+1/2 - Y,Y-X,Z+5/6 - X-Y,X,Z+1/6 -170 6 6 P65 PG6 HEXAGONAL 'P 65' - X,Y,Z - -Y,X-Y,Z+2/3 - Y-X,-X,Z+1/3 - -X,-Y,Z+1/2 - Y,Y-X,Z+1/6 - X-Y,X,Z+5/6 -171 6 6 P62 PG6 HEXAGONAL 'P 62' - X,Y,Z - -Y,X-Y,2/3+Z - Y-X,-X,1/3+Z - -X,-Y,Z - Y,Y-X,2/3+Z - X-Y,X,1/3+Z -172 6 6 P64 PG6 HEXAGONAL 'P 64' - X,Y,Z - -Y,X-Y,1/3+Z - Y-X,-X,2/3+Z - -X,-Y,Z - Y,Y-X,1/3+Z - X-Y,X,2/3+Z -173 6 6 P63 PG6 HEXAGONAL 'P 63' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z -174 6 6 P-6 PG6bar HEXAGONAL 'P -6' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - X,Y,-Z - -Y,X-Y,-Z - Y-X,-X,-Z -175 12 12 P6/m PG6/m HEXAGONAL 'P 6/m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - X,Y,-Z - -Y,X-Y,-Z - Y-X,-X,-Z -176 12 12 P63/m PG6/m HEXAGONAL 'P 63/m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - X,Y,1/2-Z - -Y,X-Y,1/2-Z - Y-X,-X,1/2-Z -177 12 12 P622 PG622 HEXAGONAL 'P 6 2 2' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z -178 12 12 P6122 PG622 HEXAGONAL 'P 61 2 2' - X,Y,Z - -Y,X-Y,1/3+Z - Y-X,-X,2/3+Z - -X,-Y,1/2+Z - Y,Y-X,5/6+Z - X-Y,X,1/6+Z - Y,X,1/3-Z - X-Y,-Y,-Z - -X,Y-X,2/3-Z - -Y,-X,5/6-Z - Y-X,Y,1/2-Z - X,X-Y,1/6-Z -179 12 12 P6522 PG622 HEXAGONAL 'P 65 2 2' - X,Y,Z - -Y,X-Y,2/3+Z - Y-X,-X,1/3+Z - -X,-Y,1/2+Z - Y,Y-X,1/6+Z - X-Y,X,5/6+Z - Y,X,2/3-Z - X-Y,-Y,-Z - -X,Y-X,1/3-Z - -Y,-X,1/6-Z - Y-X,Y,1/2-Z - X,X-Y,5/6-Z -180 12 12 P6222 PG622 HEXAGONAL 'P 62 2 2' - X,Y,Z - -Y,X-Y,2/3+Z - Y-X,-X,1/3+Z - -X,-Y,Z - Y,Y-X,2/3+Z - X-Y,X,1/3+Z - Y,X,2/3-Z - X-Y,-Y,-Z - -X,Y-X,1/3-Z - -Y,-X,2/3-Z - Y-X,Y,-Z - X,X-Y,1/3-Z -181 12 12 P6422 PG622 HEXAGONAL 'P 64 2 2' - X,Y,Z - -Y,X-Y,1/3+Z - Y-X,-X,2/3+Z - -X,-Y,Z - Y,Y-X,1/3+Z - X-Y,X,2/3+Z - Y,X,1/3-Z - X-Y,-Y,-Z - -X,Y-X,2/3-Z - -Y,-X,1/3-Z - Y-X,Y,-Z - X,X-Y,2/3-Z -182 12 12 P6322 PG622 HEXAGONAL 'P 63 2 2' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - -Y,-X,1/2-Z - Y-X,Y,1/2-Z - X,X-Y,1/2-Z -183 12 12 P6mm PG6mm HEXAGONAL 'P 6 m m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -184 12 12 P6cc PG6mm HEXAGONAL 'P 6 c c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -185 12 12 P63cm PG6mm HEXAGONAL 'P 63 c m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -186 12 12 P63mc PG6mm HEXAGONAL 'P 63 m c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -187 12 12 P-6m2 PG6barm2 HEXAGONAL 'P -6 m 2' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - X,Y,-Z - -Y,X-Y,-Z - Y-X,-X,-Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z -188 12 12 P-6c2 PG6barm2 HEXAGONAL 'P -6 c 2' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - X,Y,1/2-Z - -Y,X-Y,1/2-Z - Y-X,-X,1/2-Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z -189 12 12 P-62m PG6bar2m HEXAGONAL 'P -6 2 m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - X,Y,-Z - -Y,X-Y,-Z - Y-X,-X,-Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -190 12 12 P-62c PG6bar2m HEXAGONAL 'P -6 2 c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - X,Y,1/2-Z - -Y,X-Y,1/2-Z - Y-X,-X,1/2-Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -191 24 24 P6/mmm PG6/mmm HEXAGONAL 'P 6/m 2/m 2/m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - X,Y,-Z - Y-X,-X,-Z - -Y,X-Y,-Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -192 24 24 P6/mcc PG6/mmm HEXAGONAL 'P 6/m 2/c 2/c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,Z - Y,Y-X,Z - X-Y,X,Z - Y,X,1/2-Z - X-Y,-Y,1/2-Z - -X,Y-X,1/2-Z - -Y,-X,1/2-Z - Y-X,Y,1/2-Z - X,X-Y,1/2-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - X,Y,-Z - Y-X,-X,-Z - -Y,X-Y,-Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -193 24 24 P63/mcm PG6/mmm HEXAGONAL 'P 63/m 2/c 2/m' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z - Y,X,1/2-Z - X-Y,-Y,1/2-Z - -X,Y-X,1/2-Z - -Y,-X,-Z - Y-X,Y,-Z - X,X-Y,-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - X,Y,1/2-Z - Y-X,-X,1/2-Z - -Y,X-Y,1/2-Z - -Y,-X,1/2+Z - Y-X,Y,1/2+Z - X,X-Y,1/2+Z - Y,X,Z - X-Y,-Y,Z - -X,Y-X,Z -194 24 24 P63/mmc PG6/mmm HEXAGONAL 'P 63/m 2/m 2/c' - X,Y,Z - -Y,X-Y,Z - Y-X,-X,Z - -X,-Y,1/2+Z - Y,Y-X,1/2+Z - X-Y,X,1/2+Z - Y,X,-Z - X-Y,-Y,-Z - -X,Y-X,-Z - -Y,-X,1/2-Z - Y-X,Y,1/2-Z - X,X-Y,1/2-Z - -X,-Y,-Z - Y,Y-X,-Z - X-Y,X,-Z - X,Y,1/2-Z - Y-X,-X,1/2-Z - -Y,X-Y,1/2-Z - -Y,-X,Z - Y-X,Y,Z - X,X-Y,Z - Y,X,1/2+Z - X-Y,-Y,1/2+Z - -X,Y-X,1/2+Z -195 12 12 P23 PG23 CUBIC 'P 2 3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X -196 48 12 F23 PG23 CUBIC 'F 2 3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - Z,1/2+X,1/2+Y - Z,1/2-X,1/2-Y - -Z,1/2-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,1/2+Z,1/2+X - -Y,1/2+Z,1/2-X - Y,1/2-Z,1/2-X - -Y,1/2-Z,1/2+X - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - 1/2+Z,X,1/2+Y - 1/2+Z,-X,1/2-Y - 1/2-Z,-X,1/2+Y - 1/2-Z,X,1/2-Y - 1/2+Y,Z,1/2+X - 1/2-Y,Z,1/2-X - 1/2+Y,-Z,1/2-X - 1/2-Y,-Z,1/2+X - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Z,1/2+X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,1/2-X,Y - 1/2-Z,1/2+X,-Y - 1/2+Y,1/2+Z,X - 1/2-Y,1/2+Z,-X - 1/2+Y,1/2-Z,-X - 1/2-Y,1/2-Z,X -197 24 12 I23 PG23 CUBIC 'I 2 3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2+Z,1/2+X,1/2+Y - 1/2+Z,1/2-X,1/2-Y - 1/2-Z,1/2-X,1/2+Y - 1/2-Z,1/2+X,1/2-Y - 1/2+Y,1/2+Z,1/2+X - 1/2-Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,1/2-X - 1/2-Y,1/2-Z,1/2+X -1197 24 12 I23a PG23 CUBIC 'I 2 3 (a)' ! Expansion of 1023 which is an expansion of 1018 - X,Y,Z - 1/2-X,1/2-Y,Z - X+1/2,-Y,-Z - -X,Y+1/2,-Z - Y,Z,X - 1/2-Y,1/2-Z,X - Y+1/2,-Z,-X - -Y,Z+1/2,-X - Z,X,Y - 1/2-Z,1/2-X,Y - Z+1/2,-X,-Y - -Z,X+1/2,-Y - 1/2+X,1/2+Y,1/2+Z - -X,-Y,1/2+Z - X,1/2-Y,1/2-Z - 1/2-X,Y,1/2-Z - 1/2+Y,1/2+Z,1/2+X - -Y,-Z,1/2+X - Y,1/2-Z,1/2-X - 1/2-Y,Z,1/2-X - 1/2+Z,1/2+X,1/2+Y - -Z,-X,1/2+Y - Z,1/2-X,1/2-Y - 1/2-Z,X,1/2-Y -198 12 12 P213 PG23 CUBIC 'P 21 3' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - Z,X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,Z,X - -Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,-X - 1/2-Y,-Z,1/2+X -199 24 12 I213 PG23 CUBIC 'I 21 3' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - Z,X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,Z,X - -Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,-X - 1/2-Y,-Z,1/2+X - 1/2+X,1/2+Y,1/2+Z - -X,1/2-Y,Z - 1/2-X,Y,-Z - X,-Y,1/2-Z - 1/2+Z,1/2+X,1/2+Y - Z,-X,1/2-Y - -Z,1/2-X,Y - 1/2-Z,X,-Y - 1/2+Y,1/2+Z,1/2+X - 1/2-Y,Z,-X - Y,-Z,1/2-X - -Y,1/2-Z,X -200 24 24 Pm-3 PGm3bar CUBIC 'P 2/m -3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - -Z,-X,-Y - -Z,X,Y - Z,X,-Y - Z,-X,Y - -Y,-Z,-X - Y,-Z,X - -Y,Z,X - Y,Z,-X -201 24 24 Pn-3 PGm3bar CUBIC 'P 2/n -3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Z,1/2-X,1/2-Y - 1/2-Z,1/2+X,1/2+Y - 1/2+Z,1/2+X,1/2-Y - 1/2+Z,1/2-X,1/2+Y - 1/2-Y,1/2-Z,1/2-X - 1/2+Y,1/2-Z,1/2+X - 1/2-Y,1/2+Z,1/2+X - 1/2+Y,1/2+Z,1/2-X -202 96 24 Fm-3 PGm3bar CUBIC 'F 2/m -3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - -Z,-X,-Y - -Z,X,Y - Z,X,-Y - Z,-X,Y - -Y,-Z,-X - Y,-Z,X - -Y,Z,X - Y,Z,-X - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - Z,1/2+X,1/2+Y - Z,1/2-X,1/2-Y - -Z,1/2-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,1/2+Z,1/2+X - -Y,1/2+Z,1/2-X - Y,1/2-Z,1/2-X - -Y,1/2-Z,1/2+X - -X,1/2-Y,1/2-Z - X,1/2+Y,1/2-Z - X,1/2-Y,1/2+Z - -X,1/2+Y,1/2+Z - -Z,1/2-X,1/2-Y - -Z,1/2+X,1/2+Y - Z,1/2+X,1/2-Y - Z,1/2-X,1/2+Y - -Y,1/2-Z,1/2-X - Y,1/2-Z,1/2+X - -Y,1/2+Z,1/2+X - Y,1/2+Z,1/2-X - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - 1/2+Z,X,1/2+Y - 1/2+Z,-X,1/2-Y - 1/2-Z,-X,1/2+Y - 1/2-Z,X,1/2-Y - 1/2+Y,Z,1/2+X - 1/2-Y,Z,1/2-X - 1/2+Y,-Z,1/2-X - 1/2-Y,-Z,1/2+X - 1/2-X,-Y,1/2-Z - 1/2+X,Y,1/2-Z - 1/2+X,-Y,1/2+Z - 1/2-X,Y,1/2+Z - 1/2-Z,-X,1/2-Y - 1/2-Z,X,1/2+Y - 1/2+Z,X,1/2-Y - 1/2+Z,-X,1/2+Y - 1/2-Y,-Z,1/2-X - 1/2+Y,-Z,1/2+X - 1/2-Y,Z,1/2+X - 1/2+Y,Z,1/2-X - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Z,1/2+X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,1/2-X,Y - 1/2-Z,1/2+X,-Y - 1/2+Y,1/2+Z,X - 1/2-Y,1/2+Z,-X - 1/2+Y,1/2-Z,-X - 1/2-Y,1/2-Z,X - 1/2-X,1/2-Y,-Z - 1/2+X,1/2+Y,-Z - 1/2+X,1/2-Y,Z - 1/2-X,1/2+Y,Z - 1/2-Z,1/2-X,-Y - 1/2-Z,1/2+X,Y - 1/2+Z,1/2+X,-Y - 1/2+Z,1/2-X,Y - 1/2-Y,1/2-Z,-X - 1/2+Y,1/2-Z,X - 1/2-Y,1/2+Z,X - 1/2+Y,1/2+Z,-X -203 96 24 Fd-3 PGm3bar CUBIC 'F 2/d -3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - 1/4-X,1/4-Y,1/4-Z - 1/4+X,1/4+Y,1/4-Z - 1/4+X,1/4-Y,1/4+Z - 1/4-X,1/4+Y,1/4+Z - 1/4-Z,1/4-X,1/4-Y - 1/4-Z,1/4+X,1/4+Y - 1/4+Z,1/4+X,1/4-Y - 1/4+Z,1/4-X,1/4+Y - 1/4-Y,1/4-Z,1/4-X - 1/4+Y,1/4-Z,1/4+X - 1/4-Y,1/4+Z,1/4+X - 1/4+Y,1/4+Z,1/4-X - X,1/2+Y,1/2+Z - -X,1/2-Y,1/2+Z - -X,1/2+Y,1/2-Z - X,1/2-Y,1/2-Z - Z,1/2+X,1/2+Y - Z,1/2-X,1/2-Y - -Z,1/2-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,1/2+Z,1/2+X - -Y,1/2+Z,1/2-X - Y,1/2-Z,1/2-X - -Y,1/2-Z,1/2+X - 1/4-X,3/4-Y,3/4-Z - 1/4+X,3/4+Y,3/4-Z - 1/4+X,3/4-Y,3/4+Z - 1/4-X,3/4+Y,3/4+Z - 1/4-Z,3/4-X,3/4-Y - 1/4-Z,3/4+X,3/4+Y - 1/4+Z,3/4+X,3/4-Y - 1/4+Z,3/4-X,3/4+Y - 1/4-Y,3/4-Z,3/4-X - 1/4+Y,3/4-Z,3/4+X - 1/4-Y,3/4+Z,3/4+X - 1/4+Y,3/4+Z,3/4-X - 1/2+X,Y,1/2+Z - 1/2-X,-Y,1/2+Z - 1/2-X,Y,1/2-Z - 1/2+X,-Y,1/2-Z - 1/2+Z,X,1/2+Y - 1/2+Z,-X,1/2-Y - 1/2-Z,-X,1/2+Y - 1/2-Z,X,1/2-Y - 1/2+Y,Z,1/2+X - 1/2-Y,Z,1/2-X - 1/2+Y,-Z,1/2-X - 1/2-Y,-Z,1/2+X - 3/4-X,1/4-Y,3/4-Z - 3/4+X,1/4+Y,3/4-Z - 3/4+X,1/4-Y,3/4+Z - 3/4-X,1/4+Y,3/4+Z - 3/4-Z,1/4-X,3/4-Y - 3/4-Z,1/4+X,3/4+Y - 3/4+Z,1/4+X,3/4-Y - 3/4+Z,1/4-X,3/4+Y - 3/4-Y,1/4-Z,3/4-X - 3/4+Y,1/4-Z,3/4+X - 3/4-Y,1/4+Z,3/4+X - 3/4+Y,1/4+Z,3/4-X - 1/2+X,1/2+Y,Z - 1/2-X,1/2-Y,Z - 1/2-X,1/2+Y,-Z - 1/2+X,1/2-Y,-Z - 1/2+Z,1/2+X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,1/2-X,Y - 1/2-Z,1/2+X,-Y - 1/2+Y,1/2+Z,X - 1/2-Y,1/2+Z,-X - 1/2+Y,1/2-Z,-X - 1/2-Y,1/2-Z,X - 3/4-X,3/4-Y,1/4-Z - 3/4+X,3/4+Y,1/4-Z - 3/4+X,3/4-Y,Z+1/4 - 3/4-X,3/4+Y,Z+1/4 - 3/4-Z,3/4-X,1/4-Y - 3/4-Z,3/4+X,1/4+Y - 3/4+Z,3/4+X,1/4-Y - 3/4+Z,3/4-X,1/4+Y - 3/4-Y,3/4-Z,1/4-X - 3/4+Y,3/4-Z,1/4+X - 3/4-Y,3/4+Z,1/4+X - 3/4+Y,3/4+Z,1/4-X -204 48 24 Im-3 PGm3bar CUBIC 'I 2/m -3' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - -Z,-X,-Y - -Z,X,Y - Z,X,-Y - Z,-X,Y - -Y,-Z,-X - Y,-Z,X - -Y,Z,X - Y,Z,-X - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2+Z,1/2+X,1/2+Y - 1/2+Z,1/2-X,1/2-Y - 1/2-Z,1/2-X,1/2+Y - 1/2-Z,1/2+X,1/2-Y - 1/2+Y,1/2+Z,1/2+X - 1/2-Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,1/2-X - 1/2-Y,1/2-Z,1/2+X - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Z,1/2-X,1/2-Y - 1/2-Z,1/2+X,1/2+Y - 1/2+Z,1/2+X,1/2-Y - 1/2+Z,1/2-X,1/2+Y - 1/2-Y,1/2-Z,1/2-X - 1/2+Y,1/2-Z,1/2+X - 1/2-Y,1/2+Z,1/2+X - 1/2+Y,1/2+Z,1/2-X -205 24 24 Pa-3 PGm3bar CUBIC 'P 21/a -3' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - Z,X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,Z,X - -Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,-X - 1/2-Y,-Z,1/2+X - -X,-Y,-Z - 1/2+X,Y,1/2-Z - X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,Z - -Z,-X,-Y - 1/2-Z,1/2+X,Y - 1/2+Z,X,1/2-Y - Z,1/2-X,1/2+Y - -Y,-Z,-X - Y,1/2-Z,1/2+X - 1/2-Y,1/2+Z,X - 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3/4-X,1/4-Z,3/4-Y - 3/4+X,3/4-Z,1/4+Y - 1/4+Z,1/4+Y,1/4-X - 3/4+Z,3/4-Y,1/4+X - 1/4-Z,3/4+Y,3/4+X - 3/4-Z,1/4-Y,3/4-X - 3/4-X,1/4-Y,3/4-Z - 3/4+X,3/4+Y,1/4-Z - 1/4+X,3/4-Y,3/4+Z - 1/4-X,1/4+Y,1/4+Z - 3/4-Z,1/4-X,3/4-Y - 1/4-Z,1/4+X,1/4+Y - 3/4+Z,3/4+X,1/4-Y - 1/4+Z,3/4-X,3/4+Y - 3/4-Y,1/4-Z,3/4-X - 1/4+Y,3/4-Z,3/4+X - 1/4-Y,1/4+Z,1/4+X - 3/4+Y,3/4+Z,1/4-X - -Y,-X,Z - 1/2+Y,X,1/2+Z - 1/2-Y,1/2+X,-Z - Y,1/2-X,1/2-Z - -X,-Z,Y - X,1/2-Z,1/2-Y - 1/2+X,Z,1/2+Y - 1/2-X,1/2+Z,-Y - -Z,-Y,X - 1/2-Z,1/2+Y,-X - Z,1/2-Y,1/2-X - 1/2+Z,Y,1/2+X - 1/2+X,1/2+Y,Z - 1/2-X,-Y,1/2+Z - -X,Y,-Z - X,1/2-Y,1/2-Z - 1/2+Z,1/2+X,Y - Z,1/2-X,1/2-Y - 1/2-Z,-X,1/2+Y - -Z,X,-Y - 1/2+Y,1/2+Z,X - -Y,Z,-X - Y,1/2-Z,1/2-X - 1/2-Y,-Z,1/2+X - 1/4+Y,3/4+X,3/4-Z - 3/4-Y,3/4-X,1/4-Z - 3/4+Y,1/4-X,3/4+Z - 1/4-Y,1/4+X,1/4+Z - 1/4+X,3/4+Z,3/4-Y - 1/4-X,1/4+Z,1/4+Y - 3/4-X,3/4-Z,1/4-Y - 3/4+X,1/4-Z,3/4+Y - 1/4+Z,3/4+Y,3/4-X - 3/4+Z,1/4-Y,3/4+X - 1/4-Z,1/4+Y,1/4+X - 3/4-Z,3/4-Y,1/4-X - 3/4-X,3/4-Y,1/4-Z - 3/4+X,1/4+Y,3/4-Z - 1/4+X,1/4-Y,1/4+Z - 1/4-X,3/4+Y,3/4+Z - 3/4-Z,3/4-X,1/4-Y - 1/4-Z,3/4+X,3/4+Y - 3/4+Z,1/4+X,3/4-Y - 1/4+Z,1/4-X,1/4+Y - 3/4-Y,3/4-Z,1/4-X - 1/4+Y,1/4-Z,1/4+X - 1/4-Y,3/4+Z,3/4+X - 3/4+Y,1/4+Z,3/4-X - -Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,Z - 1/2-Y,X,1/2-Z - Y,-X,-Z - -X,1/2-Z,1/2+Y - X,-Z,-Y - 1/2+X,1/2+Z,Y - 1/2-X,Z,1/2-Y - -Z,1/2-Y,1/2+X - 1/2-Z,Y,1/2-X - Z,-Y,-X - 1/2+Z,1/2+Y,X -228 192 48 Fd-3c PGm3barm CUBIC 'F 41/d -3 2/c' - X,Y,Z - -X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,-Z - 1/2+X,-Y,1/2-Z - Z,X,Y - 1/2+Z,-X,1/2-Y - -Z,1/2-X,1/2+Y - 1/2-Z,1/2+X,-Y - Y,Z,X - 1/2-Y,1/2+Z,-X - 1/2+Y,-Z,1/2-X - -Y,1/2-Z,1/2+X - 3/4+Y,1/4+X,3/4-Z - 1/4-Y,1/4-X,1/4-Z - 1/4+Y,3/4-X,3/4+Z - 3/4-Y,3/4+X,1/4+Z - 3/4+X,1/4+Z,3/4-Y - 3/4-X,3/4+Z,1/4+Y - 1/4-X,1/4-Z,1/4-Y - 1/4+X,3/4-Z,3/4+Y - 3/4+Z,1/4+Y,3/4-X - 1/4+Z,3/4-Y,3/4+X - 3/4-Z,3/4+Y,1/4+X - 1/4-Z,1/4-Y,1/4-X - 3/4-X,3/4-Y,3/4-Z - 3/4+X,1/4+Y,1/4-Z - 1/4+X,1/4-Y,3/4+Z - 1/4-X,3/4+Y,1/4+Z - 3/4-Z,3/4-X,3/4-Y - 1/4-Z,3/4+X,1/4+Y - 3/4+Z,1/4+X,1/4-Y - 1/4+Z,1/4-X,3/4+Y - 3/4-Y,3/4-Z,3/4-X - 1/4+Y,1/4-Z,3/4+X - 1/4-Y,3/4+Z,1/4+X - 3/4+Y,1/4+Z,1/4-X - -Y,1/2-X,Z - 1/2+Y,1/2+X,1/2+Z - 1/2-Y,X,-Z - Y,-X,1/2-Z - -X,1/2-Z,Y - X,-Z,1/2-Y - 1/2+X,1/2+Z,1/2+Y - 1/2-X,Z,-Y - -Z,1/2-Y,X - 1/2-Z,Y,-X - Z,-Y,1/2-X - 1/2+Z,1/2+Y,1/2+X - X,1/2+Y,1/2+Z - -X,-Y,Z - 1/2-X,Y,1/2-Z - 1/2+X,1/2-Y,-Z - Z,1/2+X,1/2+Y - 1/2+Z,1/2-X,-Y - -Z,-X,Y - 1/2-Z,X,1/2-Y - Y,1/2+Z,1/2+X - 1/2-Y,Z,1/2-X - 1/2+Y,1/2-Z,-X - -Y,-Z,X - 3/4+Y,3/4+X,1/4-Z - 1/4-Y,3/4-X,3/4-Z - 1/4+Y,1/4-X,1/4+Z - 3/4-Y,1/4+X,3/4+Z - 3/4+X,3/4+Z,1/4-Y - 3/4-X,1/4+Z,3/4+Y - 1/4-X,3/4-Z,3/4-Y - 1/4+X,1/4-Z,1/4+Y - 3/4+Z,3/4+Y,1/4-X - 1/4+Z,1/4-Y,1/4+X - 3/4-Z,1/4+Y,3/4+X - 1/4-Z,3/4-Y,3/4-X - 3/4-X,1/4-Y,1/4-Z - 3/4+X,3/4+Y,3/4-Z - 1/4+X,3/4-Y,1/4+Z - 1/4-X,1/4+Y,3/4+Z - 3/4-Z,1/4-X,1/4-Y - 1/4-Z,1/4+X,3/4+Y - 3/4+Z,3/4+X,3/4-Y - 1/4+Z,3/4-X,1/4+Y - 3/4-Y,1/4-Z,1/4-X - 1/4+Y,3/4-Z,1/4+X - 1/4-Y,1/4+Z,3/4+X - 3/4+Y,3/4+Z,3/4-X - -Y,-X,1/2+Z - 1/2+Y,X,Z - 1/2-Y,1/2+X,1/2-Z - Y,1/2-X,-Z - -X,-Z,1/2+Y - X,1/2-Z,-Y - 1/2+X,Z,Y - 1/2-X,1/2+Z,1/2-Y - -Z,-Y,1/2+X - 1/2-Z,1/2+Y,1/2-X - Z,1/2-Y,-X - 1/2+Z,Y,X - 1/2+X,Y,1/2+Z - 1/2-X,1/2-Y,Z - -X,1/2+Y,1/2-Z - X,-Y,-Z - 1/2+Z,X,1/2+Y - Z,-X,-Y - 1/2-Z,1/2-X,Y - -Z,1/2+X,1/2-Y - 1/2+Y,Z,1/2+X - -Y,1/2+Z,1/2-X - Y,-Z,-X - 1/2-Y,1/2-Z,X - 1/4+Y,1/4+X,1/4-Z - 3/4-Y,1/4-X,3/4-Z - 3/4+Y,3/4-X,1/4+Z - 1/4-Y,3/4+X,3/4+Z - 1/4+X,1/4+Z,1/4-Y - 1/4-X,3/4+Z,3/4+Y - 3/4-X,1/4-Z,3/4-Y - 3/4+X,3/4-Z,1/4+Y - 1/4+Z,1/4+Y,1/4-X - 3/4+Z,3/4-Y,1/4+X - 1/4-Z,3/4+Y,3/4+X - 3/4-Z,1/4-Y,3/4-X - 1/4-X,3/4-Y,1/4-Z - 1/4+X,1/4+Y,3/4-Z - 3/4+X,1/4-Y,1/4+Z - 3/4-X,3/4+Y,3/4+Z - 1/4-Z,3/4-X,1/4-Y - 3/4-Z,3/4+X,3/4+Y - 1/4+Z,1/4+X,3/4-Y - 3/4+Z,1/4-X,1/4+Y - 1/4-Y,3/4-Z,1/4-X - 3/4+Y,1/4-Z,1/4+X - 3/4-Y,3/4+Z,3/4+X - 1/4+Y,1/4+Z,3/4-X - 1/2-Y,1/2-X,1/2+Z - Y,1/2+X,Z - -Y,X,1/2-Z - 1/2+Y,-X,-Z - 1/2-X,1/2-Z,1/2+Y - 1/2+X,-Z,-Y - X,1/2+Z,Y - -X,Z,1/2-Y - 1/2-Z,1/2-Y,1/2+X - -Z,Y,1/2-X - 1/2+Z,-Y,-X - Z,1/2+Y,X - 1/2+X,1/2+Y,Z - 1/2-X,-Y,1/2+Z - -X,Y,-Z - X,1/2-Y,1/2-Z - 1/2+Z,1/2+X,Y - Z,1/2-X,1/2-Y - 1/2-Z,-X,1/2+Y - -Z,X,-Y - 1/2+Y,1/2+Z,X - -Y,Z,-X - Y,1/2-Z,1/2-X - 1/2-Y,-Z,1/2+X - 1/4+Y,3/4+X,3/4-Z - 3/4-Y,3/4-X,1/4-Z - 3/4+Y,1/4-X,3/4+Z - 1/4-Y,1/4+X,1/4+Z - 1/4+X,3/4+Z,3/4-Y - 1/4-X,1/4+Z,1/4+Y - 3/4-X,3/4-Z,1/4-Y - 3/4+X,1/4-Z,3/4+Y - 1/4+Z,3/4+Y,3/4-X - 3/4+Z,1/4-Y,3/4+X - 1/4-Z,1/4+Y,1/4+X - 3/4-Z,3/4-Y,1/4-X - 1/4-X,1/4-Y,3/4-Z - 1/4+X,3/4+Y,1/4-Z - 3/4+X,3/4-Y,3/4+Z - 3/4-X,1/4+Y,1/4+Z - 1/4-Z,1/4-X,3/4-Y - 3/4-Z,1/4+X,1/4+Y - 1/4+Z,3/4+X,1/4-Y - 3/4+Z,3/4-X,3/4+Y - 1/4-Y,1/4-Z,3/4-X - 3/4+Y,3/4-Z,3/4+X - 3/4-Y,1/4+Z,1/4+X - 1/4+Y,3/4+Z,1/4-X - 1/2-Y,-X,Z - Y,X,1/2+Z - -Y,1/2+X,-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-X,-Z,Y - 1/2+X,1/2-Z,1/2-Y - X,Z,1/2+Y - -X,1/2+Z,-Y - 1/2-Z,-Y,X - -Z,1/2+Y,-X - 1/2+Z,1/2-Y,1/2-X - Z,Y,1/2+X -229 96 48 Im-3m PGm3barm CUBIC 'I 4/m -3 2/m' - X,Y,Z - -X,-Y,Z - -X,Y,-Z - X,-Y,-Z - Z,X,Y - Z,-X,-Y - -Z,-X,Y - -Z,X,-Y - Y,Z,X - -Y,Z,-X - Y,-Z,-X - -Y,-Z,X - Y,X,-Z - -Y,-X,-Z - Y,-X,Z - -Y,X,Z - X,Z,-Y - -X,Z,Y - -X,-Z,-Y - X,-Z,Y - Z,Y,-X - Z,-Y,X - -Z,Y,X - -Z,-Y,-X - -X,-Y,-Z - X,Y,-Z - X,-Y,Z - -X,Y,Z - -Z,-X,-Y - -Z,X,Y - Z,X,-Y - Z,-X,Y - -Y,-Z,-X - Y,-Z,X - -Y,Z,X - Y,Z,-X - -Y,-X,Z - Y,X,Z - -Y,X,-Z - Y,-X,-Z - -X,-Z,Y - X,-Z,-Y - X,Z,Y - -X,Z,-Y - -Z,-Y,X - -Z,Y,-X - Z,-Y,-X - Z,Y,X - 1/2+X,1/2+Y,1/2+Z - 1/2-X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2-Z - 1/2+Z,1/2+X,1/2+Y - 1/2+Z,1/2-X,1/2-Y - 1/2-Z,1/2-X,1/2+Y - 1/2-Z,1/2+X,1/2-Y - 1/2+Y,1/2+Z,1/2+X - 1/2-Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,1/2-X - 1/2-Y,1/2-Z,1/2+X - 1/2+Y,1/2+X,1/2-Z - 1/2-Y,1/2-X,1/2-Z - 1/2+Y,1/2-X,1/2+Z - 1/2-Y,1/2+X,1/2+Z - 1/2+X,1/2+Z,1/2-Y - 1/2-X,1/2+Z,1/2+Y - 1/2-X,1/2-Z,1/2-Y - 1/2+X,1/2-Z,1/2+Y - 1/2+Z,1/2+Y,1/2-X - 1/2+Z,1/2-Y,1/2+X - 1/2-Z,1/2+Y,1/2+X - 1/2-Z,1/2-Y,1/2-X - 1/2-X,1/2-Y,1/2-Z - 1/2+X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,1/2+Z - 1/2-Z,1/2-X,1/2-Y - 1/2-Z,1/2+X,1/2+Y - 1/2+Z,1/2+X,1/2-Y - 1/2+Z,1/2-X,1/2+Y - 1/2-Y,1/2-Z,1/2-X - 1/2+Y,1/2-Z,1/2+X - 1/2-Y,1/2+Z,1/2+X - 1/2+Y,1/2+Z,1/2-X - 1/2-Y,1/2-X,1/2+Z - 1/2+Y,1/2+X,1/2+Z - 1/2-Y,1/2+X,1/2-Z - 1/2+Y,1/2-X,1/2-Z - 1/2-X,1/2-Z,1/2+Y - 1/2+X,1/2-Z,1/2-Y - 1/2+X,1/2+Z,1/2+Y - 1/2-X,1/2+Z,1/2-Y - 1/2-Z,1/2-Y,1/2+X - 1/2-Z,1/2+Y,1/2-X - 1/2+Z,1/2-Y,1/2-X - 1/2+Z,1/2+Y,1/2+X -230 96 48 Ia-3d PGm3barm CUBIC 'I 41/a -3 2/d' - X,Y,Z - 1/2-X,-Y,1/2+Z - -X,1/2+Y,1/2-Z - 1/2+X,1/2-Y,-Z - Z,X,Y - 1/2+Z,1/2-X,-Y - 1/2-Z,-X,1/2+Y - -Z,1/2+X,1/2-Y - Y,Z,X - -Y,1/2+Z,1/2-X - 1/2+Y,1/2-Z,-X - 1/2-Y,-Z,1/2+X - 3/4+Y,1/4+X,1/4-Z - 3/4-Y,3/4-X,3/4-Z - 1/4+Y,1/4-X,3/4+Z - 1/4-Y,3/4+X,1/4+Z - 3/4+X,1/4+Z,1/4-Y - 1/4-X,3/4+Z,1/4+Y - 3/4-X,3/4-Z,3/4-Y - 1/4+X,1/4-Z,3/4+Y - 3/4+Z,1/4+Y,1/4-X - 1/4+Z,1/4-Y,3/4+X - 1/4-Z,3/4+Y,1/4+X - 3/4-Z,3/4-Y,3/4-X - -X,-Y,-Z - 1/2+X,Y,1/2-Z - X,1/2-Y,1/2+Z - 1/2-X,1/2+Y,Z - -Z,-X,-Y - 1/2-Z,1/2+X,Y - 1/2+Z,X,1/2-Y - Z,1/2-X,1/2+Y - -Y,-Z,-X - Y,1/2-Z,1/2+X - 1/2-Y,1/2+Z,X - 1/2+Y,Z,1/2-X - 1/4-Y,3/4-X,3/4+Z - 1/4+Y,1/4+X,1/4+Z - 3/4-Y,3/4+X,1/4-Z - 3/4+Y,1/4-X,3/4-Z - 1/4-X,3/4-Z,3/4+Y - 3/4+X,1/4-Z,3/4-Y 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b/fftw/CMakeLists.txt new file mode 100644 index 000000000..3f7de78e0 --- /dev/null +++ b/fftw/CMakeLists.txt @@ -0,0 +1,97 @@ +project(fftw) + +add_library(fftw STATIC +${fftw-dependencies_SOURCE_DIR}//fftw/config.c +${fftw-dependencies_SOURCE_DIR}//fftw/executor.c +${fftw-dependencies_SOURCE_DIR}//fftw/fftwf77.c +${fftw-dependencies_SOURCE_DIR}//fftw/fftwnd.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_1.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_10.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_11.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_12.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_13.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_14.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_15.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_16.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_2.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_3.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_32.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_4.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_5.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_6.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_64.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_7.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_8.c +${fftw-dependencies_SOURCE_DIR}//fftw/fn_9.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_1.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_10.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_11.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_12.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_13.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_14.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_15.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_16.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_2.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_3.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_32.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_4.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_5.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_6.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_64.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_7.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_8.c +${fftw-dependencies_SOURCE_DIR}//fftw/fni_9.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftw_10.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftw_16.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftw_2.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftw_3.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftw_32.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftw_4.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftw_5.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftw_6.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftw_64.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftw_7.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftw_8.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftw_9.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftwi_10.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftwi_16.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftwi_2.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftwi_3.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftwi_32.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftwi_4.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftwi_5.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftwi_6.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftwi_64.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftwi_7.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftwi_8.c +${fftw-dependencies_SOURCE_DIR}//fftw/ftwi_9.c +${fftw-dependencies_SOURCE_DIR}//fftw/generic.c +${fftw-dependencies_SOURCE_DIR}//fftw/malloc.c +${fftw-dependencies_SOURCE_DIR}//fftw/planner.c +${fftw-dependencies_SOURCE_DIR}//fftw/putils.c +${fftw-dependencies_SOURCE_DIR}//fftw/rader.c +${fftw-dependencies_SOURCE_DIR}//fftw/timer.c +${fftw-dependencies_SOURCE_DIR}//fftw/twiddle.c +${fftw-dependencies_SOURCE_DIR}//fftw/wisdom.c +${fftw-dependencies_SOURCE_DIR}//fftw/wisdomio.c +) + +set(fftw_HEADERS +${fftw-dependencies_SOURCE_DIR}///fftw/fftw.h +${fftw-dependencies_SOURCE_DIR}///fftw/fftw-int.h +${fftw-dependencies_SOURCE_DIR}///fftw/config.h +) + +set(fftw_HEADERS +${fftw-dependencies_SOURCE_DIR}//fftw/fftw.h +${fftw-dependencies_SOURCE_DIR}//fftw/fftw-int.h +${fftw-dependencies_SOURCE_DIR}//fftw/config.h +) + +target_compile_options(fftw PUBLIC "-DFFTW_ENABLE_FLOAT") +set_target_properties(fftw PROPERTIES PUBLIC_HEADER "${fftw_HEADERS}") + +install(TARGETS fftw +LIBRARY DESTINATION lib +PUBLIC_HEADER DESTINATION include/fftw +) diff --git a/gemmi/CMakeLists.txt b/gemmi/CMakeLists.txt new file mode 100644 index 000000000..6d4b1ad30 --- /dev/null +++ b/gemmi/CMakeLists.txt @@ -0,0 +1,330 @@ +cmake_minimum_required(VERSION 3.13) + +project(gemmi LANGUAGES C CXX) + +set(CMAKE_CXX_STANDARD 17) +message(STATUS "Compiling with C++ standard: ${CMAKE_CXX_STANDARD}") +set(CMAKE_CXX_STANDARD_REQUIRED ON) + +set(gemmi_src ${gemmi-dependencies_SOURCE_DIR}) + +find_package(ZLIB) +if (ZLIB_FOUND) + include_directories("${ZLIB_INCLUDE_DIR}") + message(STATUS "The build will use zlib code from emscripten") +endif() + +include_directories("${gemmi_src}/include" + "${gemmi_src}/third_party") + +add_library(gemmi_cpp STATIC + ${gemmi_src}/src/align.cpp + ${gemmi_src}/src/assembly.cpp + ${gemmi_src}/src/calculate.cpp + ${gemmi_src}/src/crd.cpp + ${gemmi_src}/src/ddl.cpp + ${gemmi_src}/src/eig3.cpp + ${gemmi_src}/src/gz.cpp + ${gemmi_src}/src/intensit.cpp + ${gemmi_src}/src/json.cpp + ${gemmi_src}/src/mmcif.cpp + ${gemmi_src}/src/mmread_gz.cpp + ${gemmi_src}/src/mtz.cpp + ${gemmi_src}/src/mtz2cif.cpp + ${gemmi_src}/src/polyheur.cpp + ${gemmi_src}/src/read_cif.cpp + ${gemmi_src}/src/resinfo.cpp + ${gemmi_src}/src/riding_h.cpp + ${gemmi_src}/src/sprintf.cpp + ${gemmi_src}/src/to_mmcif.cpp + ${gemmi_src}/src/to_pdb.cpp + ${gemmi_src}/src/monlib.cpp + ${gemmi_src}/src/topo.cpp + ${gemmi_src}/src/xds_ascii.cpp +) + +#set_target_properties(gemmi_cpp PROPERTIES COMPILE_FLAGS "-fexceptions -pthread -s USE_ZLIB=1 -s USE_PTHREADS=1" ) + +set(gemmi_HEADERS + ${gemmi_src}/include/gemmi/addends.hpp + ${gemmi_src}/include/gemmi/align.hpp + ${gemmi_src}/include/gemmi/assembly.hpp + ${gemmi_src}/include/gemmi/asudata.hpp + ${gemmi_src}/include/gemmi/asumask.hpp + ${gemmi_src}/include/gemmi/atof.hpp + ${gemmi_src}/include/gemmi/atox.hpp + ${gemmi_src}/include/gemmi/bessel.hpp + ${gemmi_src}/include/gemmi/binner.hpp + ${gemmi_src}/include/gemmi/blob.hpp + ${gemmi_src}/include/gemmi/bond_idx.hpp + ${gemmi_src}/include/gemmi/c4322.hpp + ${gemmi_src}/include/gemmi/calculate.hpp + ${gemmi_src}/include/gemmi/ccp4.hpp + ${gemmi_src}/include/gemmi/cellred.hpp + ${gemmi_src}/include/gemmi/chemcomp.hpp + ${gemmi_src}/include/gemmi/chemcomp_xyz.hpp + ${gemmi_src}/include/gemmi/cif.hpp + ${gemmi_src}/include/gemmi/cif2mtz.hpp + ${gemmi_src}/include/gemmi/cifdoc.hpp + ${gemmi_src}/include/gemmi/contact.hpp + ${gemmi_src}/include/gemmi/crd.hpp + ${gemmi_src}/include/gemmi/ddl.hpp + ${gemmi_src}/include/gemmi/dencalc.hpp + ${gemmi_src}/include/gemmi/dirwalk.hpp + ${gemmi_src}/include/gemmi/ecalc.hpp + ${gemmi_src}/include/gemmi/eig3.hpp + ${gemmi_src}/include/gemmi/elem.hpp + ${gemmi_src}/include/gemmi/enumstr.hpp + ${gemmi_src}/include/gemmi/fail.hpp + ${gemmi_src}/include/gemmi/fileutil.hpp + ${gemmi_src}/include/gemmi/floodfill.hpp + ${gemmi_src}/include/gemmi/formfact.hpp + ${gemmi_src}/include/gemmi/fourier.hpp + ${gemmi_src}/include/gemmi/fprime.hpp + ${gemmi_src}/include/gemmi/fstream.hpp + ${gemmi_src}/include/gemmi/grid.hpp + ${gemmi_src}/include/gemmi/gz.hpp + ${gemmi_src}/include/gemmi/input.hpp + ${gemmi_src}/include/gemmi/interop.hpp + ${gemmi_src}/include/gemmi/it92.hpp + ${gemmi_src}/include/gemmi/iterator.hpp + ${gemmi_src}/include/gemmi/json.hpp + ${gemmi_src}/include/gemmi/levmar.hpp + ${gemmi_src}/include/gemmi/linkhunt.hpp + ${gemmi_src}/include/gemmi/math.hpp +# ${gemmi_src}/include/gemmi/merge.hpp + ${gemmi_src}/include/gemmi/metadata.hpp + ${gemmi_src}/include/gemmi/mmcif.hpp + ${gemmi_src}/include/gemmi/mmcif_impl.hpp + ${gemmi_src}/include/gemmi/mmdb.hpp + ${gemmi_src}/include/gemmi/mmread.hpp + ${gemmi_src}/include/gemmi/mmread_gz.hpp + ${gemmi_src}/include/gemmi/model.hpp + ${gemmi_src}/include/gemmi/modify.hpp + ${gemmi_src}/include/gemmi/monlib.hpp + ${gemmi_src}/include/gemmi/mtz.hpp + ${gemmi_src}/include/gemmi/mtz2cif.hpp + ${gemmi_src}/include/gemmi/neighbor.hpp + ${gemmi_src}/include/gemmi/neutron92.hpp + ${gemmi_src}/include/gemmi/numb.hpp + ${gemmi_src}/include/gemmi/pdb.hpp + ${gemmi_src}/include/gemmi/pdb_id.hpp + ${gemmi_src}/include/gemmi/pirfasta.hpp + ${gemmi_src}/include/gemmi/polyheur.hpp + ${gemmi_src}/include/gemmi/qcp.hpp + ${gemmi_src}/include/gemmi/read_cif.hpp + ${gemmi_src}/include/gemmi/read_map.hpp + ${gemmi_src}/include/gemmi/recgrid.hpp + ${gemmi_src}/include/gemmi/reciproc.hpp + ${gemmi_src}/include/gemmi/refln.hpp + ${gemmi_src}/include/gemmi/remarks.hpp + ${gemmi_src}/include/gemmi/resinfo.hpp + ${gemmi_src}/include/gemmi/riding_h.hpp + ${gemmi_src}/include/gemmi/scaling.hpp + ${gemmi_src}/include/gemmi/select.hpp + ${gemmi_src}/include/gemmi/seqalign.hpp + ${gemmi_src}/include/gemmi/seqid.hpp + ${gemmi_src}/include/gemmi/seqtools.hpp + ${gemmi_src}/include/gemmi/sfcalc.hpp + ${gemmi_src}/include/gemmi/small.hpp + ${gemmi_src}/include/gemmi/smcif.hpp + ${gemmi_src}/include/gemmi/solmask.hpp + ${gemmi_src}/include/gemmi/span.hpp + ${gemmi_src}/include/gemmi/sprintf.hpp + ${gemmi_src}/include/gemmi/stats.hpp + ${gemmi_src}/include/gemmi/symmetry.hpp + ${gemmi_src}/include/gemmi/to_chemcomp.hpp + ${gemmi_src}/include/gemmi/to_cif.hpp + ${gemmi_src}/include/gemmi/to_json.hpp + ${gemmi_src}/include/gemmi/to_mmcif.hpp + ${gemmi_src}/include/gemmi/to_pdb.hpp + ${gemmi_src}/include/gemmi/topo.hpp + ${gemmi_src}/include/gemmi/twin.hpp + ${gemmi_src}/include/gemmi/unitcell.hpp + ${gemmi_src}/include/gemmi/utf.hpp + ${gemmi_src}/include/gemmi/util.hpp + ${gemmi_src}/include/gemmi/version.hpp + ${gemmi_src}/include/gemmi/xds_ascii.hpp + + +) + +set(gemmi_third_party-headers_HEADERS + ${gemmi_src}/include/gemmi/third_party/fast_float.h + ${gemmi_src}/include/gemmi/third_party/pocketfft_hdronly.h +# ${gemmi_src}/include/gemmi/third_party/sajson.h + ${gemmi_src}/include/gemmi/third_party/tinydir.h +) + +set(gemmi_third_party_tao-headers_HEADERS + ${gemmi_src}/include/gemmi/third_party/tao/pegtl.hpp +) + +set(gemmi_third_party_tao_pegtl-headers_HEADERS + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/analyze.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/apply_mode.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/argv_input.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/ascii.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/buffer_input.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/config.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/cstream_input.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/eol.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/eol_pair.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/file_input.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/input_error.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/istream_input.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/memory_input.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/mmap_input.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/normal.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/nothing.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/parse.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/parse_error.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/position.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/read_input.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/rewind_mode.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/rules.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/string_input.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/tracking_mode.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/utf16.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/utf32.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/utf8.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/version.hpp +) + +set(gemmi_third_party_tao_pegtl_analysis-headers_HEADERS + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/analysis/analyze_cycles.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/analysis/counted.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/analysis/generic.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/analysis/grammar_info.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/analysis/insert_guard.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/analysis/insert_rules.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/analysis/rule_info.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/analysis/rule_type.hpp +) + +set(gemmi_third_party_tao_pegtl_internal-headers_HEADERS + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/action.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/action_input.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/alnum.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/alpha.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/any.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/apply.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/apply0.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/apply0_single.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/apply_single.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/at.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/bof.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/bol.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/bump_help.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/bump_impl.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/bytes.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/control.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/cr_crlf_eol.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/cr_eol.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/crlf_eol.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/cstream_reader.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/cstring_reader.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/demangle.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/demangle_cxxabi.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/demangle_nop.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/demangle_sanitise.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/disable.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/discard.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/dusel_mode.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/duseltronik.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/enable.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/endian.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/endian_gcc.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/endian_win.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/eof.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/eol.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/eolf.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/file_mapper.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/file_opener.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/file_reader.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/has_apply.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/has_apply0.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/identifier.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/if_apply.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/if_must.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/if_must_else.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/if_then_else.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/input_pair.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/integer_sequence.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/istream_reader.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/istring.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/iterator.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/lf_crlf_eol.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/lf_eol.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/list.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/list_must.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/list_tail.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/list_tail_pad.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/marker.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/minus.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/must.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/not_at.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/one.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/opt.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/pad.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/pad_opt.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/peek_char.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/peek_utf16.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/peek_utf32.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/peek_utf8.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/pegtl_string.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/plus.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/raise.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/range.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/ranges.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/rep.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/rep_min.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/rep_min_max.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/rep_opt.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/require.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/result_on_found.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/rule_conjunction.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/rules.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/seq.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/skip_control.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/sor.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/star.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/star_must.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/state.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/string.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/trivial.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/try_catch_type.hpp + ${gemmi_src}/include/gemmi/third_party/tao/pegtl/internal/until.hpp +) + +set_target_properties(gemmi_cpp PROPERTIES PUBLIC_HEADER "${gemmi_HEADERS}") + +install(TARGETS gemmi_cpp + LIBRARY DESTINATION lib + PUBLIC_HEADER DESTINATION include/gemmi +) + +install(FILES + ${gemmi_third_party-headers_HEADERS} + DESTINATION include/gemmi/third_party +) + +install(FILES + ${gemmi_third_party_tao-headers_HEADERS} + DESTINATION include/gemmi/third_party/tao +) + +install(FILES + ${gemmi_third_party_tao_pegtl-headers_HEADERS} + DESTINATION include/gemmi/third_party/tao/pegtl +) + +install(FILES + ${gemmi_third_party_tao_pegtl_analysis-headers_HEADERS} + DESTINATION include/gemmi/third_party/tao/pegtl/analysis +) + +install(FILES + ${gemmi_third_party_tao_pegtl_internal-headers_HEADERS} + DESTINATION include/gemmi/third_party/tao/pegtl/internal +) \ No newline at end of file diff --git a/mmdb2/.DS_Store b/mmdb2/.DS_Store new file mode 100644 index 000000000..35dc05218 Binary files /dev/null and b/mmdb2/.DS_Store differ diff --git a/mmdb2/CMakeLists.txt b/mmdb2/CMakeLists.txt new file mode 100644 index 000000000..40865d706 --- /dev/null +++ b/mmdb2/CMakeLists.txt @@ -0,0 +1,82 @@ +project(mmdb2) +cmake_minimum_required(VERSION 3.13) + +add_library(mmdb2 STATIC +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/hybrid_36.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_atom.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_bondmngr.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_chain.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_cifdefs.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_coormngr.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_cryst.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_ficif.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_io_file.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_io_stream.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_machine_.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_manager.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_mask.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_math_.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_math_align.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_math_bfgsmin.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_math_fft.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_math_graph.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_math_linalg.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_math_rand.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_mattype.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_mmcif_.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_model.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_root.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_rwbrook.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_selmngr.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_seqsuperpose.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_symop.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_tables.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_title.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_uddata.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_utils.cpp +${mmdb2-dependencies_SOURCE_DIR}/mmdb2/mmdb_xml_.cpp +) + +set(mmdb2_HEADERS +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_cryst.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_selmngr.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_xml_.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_manager.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_root.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_mmcif_.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_math_.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_title.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_atom.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_math_rand.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_utils.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/hybrid_36.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_tables.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_chain.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_math_fft.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_math_graph.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_machine_.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_uddata.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_io_stream.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_cifdefs.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_rwbrook.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_ficif.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_mattype.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_math_bfgsmin.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_model.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_math_linalg.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_coormngr.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_seqsuperpose.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_bondmngr.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_mask.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_math_align.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_symop.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_defs.h +${mmdb2-dependencies_SOURCE_DIR}//mmdb2/mmdb_io_file.h +) +target_compile_options(mmdb2 PUBLIC "-DFFTW_ENABLE_FLOAT") +set_target_properties(mmdb2 PROPERTIES PUBLIC_HEADER "${mmdb2_HEADERS}") + +install(TARGETS mmdb2 +LIBRARY DESTINATION lib +PUBLIC_HEADER DESTINATION include/mmdb2 +) diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 000000000..337dae92d --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,41 @@ + +[build-system] +requires = ["scikit-build-core>=0.3.3", "pybind11"] +build-backend = "scikit_build_core.build" + + +[project] +name = "Privateer" +version = "0.5" +description="he Swiss Army knife for carbohydrate structure validation, refinement and analysis" +readme = "README.md" +authors = [ + { name = "Jon Agirre", email = "jon.agirre@york.ac.uk" }, + { name = "Haroldas Bagdonas"}, + { name = "Jordan Dialpuri", email = "jordan.dialpuri@york.ac.uk" }, +] +requires-python = ">=3.9" + +test = ["pytest"] + + +[tool.scikit-build] +wheel.expand-macos-universal-tags = true + + +[tool.pytest.ini_options] +minversion = "6.0" +addopts = ["-ra", "--showlocals", "--strict-markers", "--strict-config"] +xfail_strict = true +log_cli_level = "INFO" +filterwarnings = [ + "error", + "ignore::pytest.PytestCacheWarning", +] +testpaths = ["tests"] + + +[tool.cibuildwheel] +build-frontend = "build[uv]" +test-command = "pytest {project}/tests" +test-extras = ["test"] diff --git a/rfftw/CMakeLists.txt b/rfftw/CMakeLists.txt new file mode 100644 index 000000000..5b9e89614 --- /dev/null +++ b/rfftw/CMakeLists.txt @@ -0,0 +1,84 @@ +project(rfftw) + +add_library(rfftw STATIC +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_1.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_10.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_11.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_12.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_128.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_13.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_14.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_15.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_16.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_2.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_3.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_32.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_4.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_5.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_6.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_64.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_7.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_8.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fcr_9.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhb_10.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhb_16.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhb_2.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhb_3.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhb_32.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhb_4.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhb_5.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhb_6.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhb_7.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhb_8.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhb_9.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhf_10.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhf_16.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhf_2.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhf_3.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhf_32.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhf_4.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhf_5.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhf_6.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhf_7.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhf_8.c +${fftw-dependencies_SOURCE_DIR}//rfftw/fhf_9.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_1.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_10.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_11.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_12.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_128.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_13.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_14.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_15.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_16.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_2.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_3.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_32.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_4.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_5.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_6.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_64.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_7.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_8.c +${fftw-dependencies_SOURCE_DIR}//rfftw/frc_9.c +${fftw-dependencies_SOURCE_DIR}//rfftw/rconfig.c +${fftw-dependencies_SOURCE_DIR}//rfftw/rexec.c +${fftw-dependencies_SOURCE_DIR}//rfftw/rexec2.c +${fftw-dependencies_SOURCE_DIR}//rfftw/rfftwf77.c +${fftw-dependencies_SOURCE_DIR}//rfftw/rfftwnd.c +${fftw-dependencies_SOURCE_DIR}//rfftw/rgeneric.c +${fftw-dependencies_SOURCE_DIR}//rfftw/rplanner.c +) + +target_include_directories(rfftw PRIVATE ${fftw-dependencies_SOURCE_DIR}//fftw) + +set(rfftw_HEADERS +${fftw-dependencies_SOURCE_DIR}//rfftw/rfftw.h +) +target_compile_options(rfftw PUBLIC "-DFFTW_ENABLE_FLOAT") +set_target_properties(rfftw PROPERTIES PUBLIC_HEADER "${rfftw_HEADERS}") + +install(TARGETS rfftw +LIBRARY DESTINATION lib +PUBLIC_HEADER DESTINATION include/rfftw +) diff --git a/setup.py b/setup.py deleted file mode 100644 index 15c3a2781..000000000 --- a/setup.py +++ /dev/null @@ -1,134 +0,0 @@ -import os -import re -import sys -import platform -import subprocess -import shutil - -from distutils.version import LooseVersion -import distutils.command.build -from setuptools import setup, find_packages, Extension, Command -import setuptools.command.develop -import setuptools.command.install -from setuptools.command.build_ext import build_ext - - -class CMakeExtension(Extension): - def __init__(self, name, sourcedir=''): - Extension.__init__(self, name, sources=[]) - self.sourcedir = os.path.abspath(sourcedir) - - -class CMakeBuild(build_ext): - def run(self): - try: - out = subprocess.check_output(['cmake', '--version']) - except OSError: - raise RuntimeError( - "CMake must be installed to build the following extensions: " + - ", ".join(e.name for e in self.extensions)) - - if platform.system() == "Windows": - cmake_version = LooseVersion(re.search(r'version\s*([\d.]+)', - out.decode()).group(1)) - if cmake_version < '3.1.0': - raise RuntimeError("CMake >= 3.1.0 is required on Windows") - - for ext in self.extensions: - self.build_extension(ext) - - def build_extension(self, ext): - extdir = os.path.abspath( - os.path.dirname(self.get_ext_fullpath(ext.name))) - cmake_args = ['-DCMAKE_LIBRARY_OUTPUT_DIRECTORY=' + extdir, - '-DPYTHON_EXECUTABLE=' + sys.executable] - - cfg = 'Debug' if self.debug else 'Release' - build_args = ['--config', cfg] - - if platform.system() == "Windows": - cmake_args += ['-DCMAKE_LIBRARY_OUTPUT_DIRECTORY_{}={}'.format( - cfg.upper(), - extdir)] - if sys.maxsize > 2**32: - cmake_args += ['-A', 'x64'] - build_args += ['--', '/m'] - else: - cmake_args += ['-DCMAKE_BUILD_TYPE=' + cfg] - build_args += ['--', '-j2'] - - if platform.system() == "Darwin" : - if shutil.which('brew') == '/usr/local/bin/brew': - cmake_args += ['-DCMAKE_C_COMPILER=/usr/local/bin/gcc-12', '-DCMAKE_CXX_COMPILER=/usr/local/bin/g++-12'] - else: - cmake_args += ['-DCMAKE_C_COMPILER=/opt/homebrew/bin/gcc-12', '-DCMAKE_CXX_COMPILER=/opt/homebrew/bin/g++-12'] - - env = os.environ.copy() - env['CXXFLAGS'] = '{} -DVERSION_INFO=\\"{}\\"'.format( - env.get('CXXFLAGS', ''), - self.distribution.get_version()) - exedir = 'build/executable' - if not os.path.exists(exedir): - os.makedirs(exedir) - subprocess.check_call(['cmake', ext.sourcedir] + cmake_args, - cwd=exedir, env=env) - subprocess.check_call(['cmake', '--build', '.'] + build_args, - cwd=exedir) - print() # Add an empty line for cleaner output - - - -# This function downloads and builds the shared-library -def run_privateer_install_script(): - build_privateer_cmd = ['bash', 'DependencyInstaller.sh'] - if subprocess.call(build_privateer_cmd) != 0: - sys.exit("Failed to build Privateer's dependencies") - -# I make a new command that will build the shared-library -class build_privateerdeps(Command): - user_options = [] - def initialize_options(self): - pass - def finalize_options(self): - pass - def run(self): - run_privateer_install_script() - -# I subclass install so that it will call my new command -class install(setuptools.command.install.install): - def run(self): - self.run_command('build_privateerdeps') - setuptools.command.install.install.run(self) - -# I do the same for build... -class build(distutils.command.build.build): - sub_commands = [ - ('build_privateerdeps', lambda self: True), - ] + distutils.command.build.build.sub_commands - -# ...and the same for develop -class develop(setuptools.command.develop.develop): - def run(self): - self.run_command('build_privateerdeps') - setuptools.command.develop.develop.run(self) - - -setup( - name='privateer', - version='0.4', - author='Jon Agirre', - author_email='jon.agirre@york.ac.uk', - description='The Swiss Army knife for carbohydrate structure validation, refinement and analysis', - long_description='', - packages=find_packages('src'), - package_dir={'':'src'}, - ext_modules=[CMakeExtension('privateer/privateer')], - cmdclass={ - 'install': install, - 'build_privateerdeps': build_privateerdeps, 'build': build, - 'develop': develop, - 'build_ext': CMakeBuild, - }, - zip_safe=False, -) - diff --git a/setup_test.py b/setup_test.py deleted file mode 100644 index 21f238caa..000000000 --- a/setup_test.py +++ /dev/null @@ -1,138 +0,0 @@ -import os -import re -import sys -import platform -import subprocess -import shutil - -from distutils.version import LooseVersion -import distutils.command.build -from setuptools import setup, find_packages, Extension, Command -import setuptools.command.develop -import setuptools.command.install -from setuptools.command.build_ext import build_ext - - -class CMakeExtension(Extension): - def __init__(self, name, sourcedir=''): - Extension.__init__(self, name, sources=[]) - self.sourcedir = os.path.abspath(sourcedir) - - -class CMakeBuild(build_ext): - def run(self): - try: - out = subprocess.check_output(['cmake', '--version']) - except OSError: - raise RuntimeError( - "CMake must be installed to build the following extensions: " + - ", ".join(e.name for e in self.extensions)) - - if platform.system() == "Windows": - cmake_version = LooseVersion(re.search(r'version\s*([\d.]+)', - out.decode()).group(1)) - if cmake_version < '3.1.0': - raise RuntimeError("CMake >= 3.1.0 is required on Windows") - - for ext in self.extensions: - self.build_extension(ext) - - def build_extension(self, ext): - extdir = os.path.abspath( - os.path.dirname(self.get_ext_fullpath(ext.name))) - cmake_args = ['-DCMAKE_LIBRARY_OUTPUT_DIRECTORY=' + extdir, - '-DPYTHON_EXECUTABLE=' + sys.executable] - - cfg = 'Debug' if self.debug else 'Release' - build_args = ['--config', cfg] - - if platform.system() == "Windows": - cmake_args += ['-DCMAKE_LIBRARY_OUTPUT_DIRECTORY_{}={}'.format( - cfg.upper(), - extdir)] - if sys.maxsize > 2**32: - cmake_args += ['-A', 'x64'] - build_args += ['--', '/m'] - else: - cmake_args += ['-DCMAKE_BUILD_TYPE=' + cfg] - build_args += ['--', '-j2'] - - if platform.system() == "Darwin" : - if shutil.which('brew') == '/usr/local/bin/brew': - cmake_args += ['-DCMAKE_C_COMPILER=/usr/local/bin/gcc-12', '-DCMAKE_CXX_COMPILER=/usr/local/bin/g++-12'] - else: - cmake_args += ['-DCMAKE_C_COMPILER=/opt/homebrew/bin/gcc-12', '-DCMAKE_CXX_COMPILER=/opt/homebrew/bin/g++-12'] - - env = os.environ.copy() - env['CXXFLAGS'] = '{} -DVERSION_INFO=\\"{}\\"'.format( - env.get('CXXFLAGS', ''), - self.distribution.get_version()) - exedir = 'build/executable' - if not os.path.exists(exedir): - os.makedirs(exedir) - - cmake_args += ["-D MODE=TESTING"] - - subprocess.check_call(['cmake', ext.sourcedir] + cmake_args, - cwd=exedir, env=env) - subprocess.check_call(['cmake', '--build', '.'] + build_args, - cwd=exedir) - print() # Add an empty line for cleaner output - - - -# This function downloads and builds the shared-library -# def run_privateer_install_script(): - # build_privateer_cmd = ['bash', 'DependencyInstaller.sh'] - # if subprocess.call(build_privateer_cmd) != 0: - # sys.exit("Failed to build Privateer's dependencies") - -# I make a new command that will build the shared-library -class build_privateerdeps(Command): - user_options = [] - def initialize_options(self): - pass - def finalize_options(self): - pass - def run(self): - pass - # run_privateer_install_script() - -# I subclass install so that it will call my new command -class install(setuptools.command.install.install): - def run(self): - self.run_command('build_privateerdeps') - setuptools.command.install.install.run(self) - -# I do the same for build... -class build(distutils.command.build.build): - sub_commands = [ - ('build_privateerdeps', lambda self: True), - ] + distutils.command.build.build.sub_commands - -# ...and the same for develop -class develop(setuptools.command.develop.develop): - def run(self): - self.run_command('build_privateerdeps') - setuptools.command.develop.develop.run(self) - - -setup( - name='privateer', - version='0.4', - author='Jon Agirre', - author_email='jon.agirre@york.ac.uk', - description='The Swiss Army knife for carbohydrate structure validation, refinement and analysis', - long_description='', - packages=find_packages('src'), - package_dir={'':'src'}, - ext_modules=[CMakeExtension('privateer/privateer')], - cmdclass={ - 'install': install, - 'build_privateerdeps': build_privateerdeps, 'build': build, - 'develop': develop, - 'build_ext': CMakeBuild, - }, - zip_safe=False, -) - diff --git a/src/privateer/__version__.py b/src/privateer/__version__.py new file mode 100644 index 000000000..dc4c6598e --- /dev/null +++ b/src/privateer/__version__.py @@ -0,0 +1 @@ +version="1.0.0" \ No newline at end of file diff --git a/src/privateer/cpp/privateer-interactions.cpp b/src/privateer/cpp/privateer-interactions.cpp index cf373e6e8..b3b0a0aa3 100644 --- a/src/privateer/cpp/privateer-interactions.cpp +++ b/src/privateer/cpp/privateer-interactions.cpp @@ -17,75 +17,75 @@ namespace privateer void hydrogenate_input_model(std::string input_model, std::string output_path) { std::cout << "Hydrogenating '" << input_model << "' using project-gemmi/gemmi third party library." << std::endl; - try - { - std::string output; - if (output == "undefined") - output = "hydrogenated_input_model.pdb"; - else - output = output_path; - gemmi::HydrogenChange h_change = gemmi::HydrogenChange::ReAdd; - std::string monomer_dir = privateer::restraints::check_monlib_access(); - if (monomer_dir.empty()) - throw std::runtime_error("Failed to locate $CLIBD_MON. Have ccp4 env variables been sourced?"); - - gemmi::Structure st = gemmi::read_structure_file(input_model); - - if (st.models.empty() || st.models[0].chains.empty()) - throw std::runtime_error("No atoms in the input file."); - - gemmi::setup_entities(st); - size_t initial_h = 0; - initial_h = gemmi::count_hydrogen_sites(st); - - std::vector res_names = st.models[0].get_all_residue_names(); - - std::printf("Reading %zu monomers and all links from %s\n", - res_names.size(), input_model.c_str()); - - gemmi::MonLib monlib = gemmi::read_monomer_lib(monomer_dir, res_names, - gemmi::cif::read_file); - - for (size_t i = 0; i != st.models.size(); ++i) - gemmi::prepare_topology(st, monlib, i, h_change, false); - - std::printf("Hydrogen site count: %zu in input, %zu in output.\n", - initial_h, gemmi::count_hydrogen_sites(st)); - - // Clean up the H atoms that were placed at (0.00, 0.00, 0.00) - for (gemmi::Model &model : st.models) - for (gemmi::Chain &chain : model.chains) - for (gemmi::Residue &res : chain.residues) - { - std::vector modified_atoms; - for (gemmi::Atom &atom : res.atoms) - { - if (atom.is_hydrogen()) - { - if (atom.pos.x == 0 && atom.pos.y == 0 && atom.pos.z == 0 && atom.occ == 0) - continue; - else - modified_atoms.push_back(atom); - } - else - { - modified_atoms.push_back(atom); - } - } - res.atoms = modified_atoms; - } - - std::printf("Writing coordinates to %s\n", output.c_str()); - gemmi::Ofstream os(output, &std::cout); - gemmi::write_pdb(st, os.ref()); - - std::cout << input_model << " was successfully hydrogenated!" << std::endl; - } - catch (std::exception &e) - { - std::fprintf(stderr, "ERROR: %s\n", e.what()); - throw stderr; - } + // try + // { + // std::string output; + // if (output == "undefined") + // output = "hydrogenated_input_model.pdb"; + // else + // output = output_path; + // gemmi::HydrogenChange h_change = gemmi::HydrogenChange::ReAdd; + // std::string monomer_dir = privateer::restraints::check_monlib_access(); + // if (monomer_dir.empty()) + // throw std::runtime_error("Failed to locate $CLIBD_MON. Have ccp4 env variables been sourced?"); + + // gemmi::Structure st = gemmi::read_structure_file(input_model); + + // if (st.models.empty() || st.models[0].chains.empty()) + // throw std::runtime_error("No atoms in the input file."); + + // gemmi::setup_entities(st); + // size_t initial_h = 0; + // initial_h = gemmi::count_hydrogen_sites(st); + + // std::vector res_names = st.models[0].get_all_residue_names(); + + // std::printf("Reading %zu monomers and all links from %s\n", + // res_names.size(), input_model.c_str()); + + // gemmi::MonLib monlib = gemmi::read_monomer_lib(monomer_dir, res_names, + // gemmi::cif::read_file); + + // for (size_t i = 0; i != st.models.size(); ++i) + // gemmi::prepare_topology(st, monlib, i, h_change, false); + + // std::printf("Hydrogen site count: %zu in input, %zu in output.\n", + // initial_h, gemmi::count_hydrogen_sites(st)); + + // // Clean up the H atoms that were placed at (0.00, 0.00, 0.00) + // for (gemmi::Model &model : st.models) + // for (gemmi::Chain &chain : model.chains) + // for (gemmi::Residue &res : chain.residues) + // { + // std::vector modified_atoms; + // for (gemmi::Atom &atom : res.atoms) + // { + // if (atom.is_hydrogen()) + // { + // if (atom.pos.x == 0 && atom.pos.y == 0 && atom.pos.z == 0 && atom.occ == 0) + // continue; + // else + // modified_atoms.push_back(atom); + // } + // else + // { + // modified_atoms.push_back(atom); + // } + // } + // res.atoms = modified_atoms; + // } + + // std::printf("Writing coordinates to %s\n", output.c_str()); + // gemmi::Ofstream os(output, &std::cout); + // gemmi::write_pdb(st, os.ref()); + + // std::cout << input_model << " was successfully hydrogenated!" << std::endl; + // } + // catch (std::exception &e) + // { + // std::fprintf(stderr, "ERROR: %s\n", e.what()); + // throw stderr; + // } } privateer::interactions::CHPiBondsParser::CHPiBondsParser(std::string &input_model, std::string output_path, std::string algorithm) @@ -1567,4 +1567,4 @@ privateer::interactions::HBondsParser::monomer_dictionary privateer::interaction else throw std::runtime_error("Failed to locate $CLIBD_MON. Have ccp4 env variables been sourced?"); } -} +} \ No newline at end of file diff --git a/src/privateer/cpp/privateer-interactions.h b/src/privateer/cpp/privateer-interactions.h index 7f052ffe9..8712890a8 100644 --- a/src/privateer/cpp/privateer-interactions.h +++ b/src/privateer/cpp/privateer-interactions.h @@ -18,7 +18,7 @@ #include "gemmi/mmread.hpp" #include "gemmi/monlib.hpp" -#include "gemmi/placeh.hpp" +// #include "gemmi/placeh.hpp" #include "gemmi/fstream.hpp" #include "gemmi/cif.hpp" #include "gemmi/to_pdb.hpp" @@ -341,4 +341,4 @@ namespace privateer { } -#endif +#endif \ No newline at end of file diff --git a/src/privateer/cpp/privateer-json.h b/src/privateer/cpp/privateer-json.h index 71a2e3fb6..8bf6d6389 100644 --- a/src/privateer/cpp/privateer-json.h +++ b/src/privateer/cpp/privateer-json.h @@ -11,8 +11,8 @@ #include #include "privateer-error.h" -// #include "third-party/sajson.h" // Have to include it straight from gemmi, as otherwise it leads to "error: multiple definition of ‘enum sajson::type’" errors. -#include "gemmi/third_party/sajson.h" +#include "third-party/sajson.h" // Have to include it straight from gemmi, as otherwise it leads to "error: multiple definition of ‘enum sajson::type’" errors. +// #include "gemmi/third_party/sajson.h" #include #include #include // for FILE, fopen, fclose diff --git a/src/privateer/cpp/privateer-lib.cpp b/src/privateer/cpp/privateer-lib.cpp index 053391721..0896d3f33 100644 --- a/src/privateer/cpp/privateer-lib.cpp +++ b/src/privateer/cpp/privateer-lib.cpp @@ -385,222 +385,222 @@ void privateer::util::print_supported_code_list () bool privateer::util::write_libraries ( std::vector < std::string > code_list, float esd ) { - class PrTorsion : public ccp4srs::Torsion - { - public: - void set_period ( int period ) { this->torsion_period = period; } - void set_esd ( float esd ) { this->torsion_esd = esd; } - void set_value ( float value ) { this->torsion = value; } + // class PrTorsion : public ccp4srs::Torsion + // { + // public: + // void set_period ( int period ) { this->torsion_period = period; } + // void set_esd ( float esd ) { this->torsion_esd = esd; } + // void set_value ( float value ) { this->torsion = value; } + + // bool is_ring_torsion ( std::vector < clipper::String > &ring_atoms, ccp4srs::PMonomer Monomer ) + // { + // int n_atoms_checked = 0; + + // for ( int i = 0 ; i < ring_atoms.size() ; i ++ ) + // { + // if ( ring_atoms[i].trim() == clipper::String ( Monomer->atom ( this->atom1() )->name() ).trim() ) + // n_atoms_checked++; + // else if ( ring_atoms[i].trim() == clipper::String ( Monomer->atom ( this->atom2() )->name() ).trim() ) + // n_atoms_checked++; + // else if ( ring_atoms[i].trim() == clipper::String ( Monomer->atom ( this->atom3() )->name() ).trim() ) + // n_atoms_checked++; + // else if ( ring_atoms[i].trim() == clipper::String ( Monomer->atom ( this->atom4() )->name() ).trim() ) + // n_atoms_checked++; + // } + + // if ( n_atoms_checked == 4 ) + // return true; + // else + // return false; + // } + // }; + + // std::cout << "Writing out tighter geometry restraints to 'privateer-lib.cif'... " << std::endl; + // mmdb::InitMatType(); + + // ccp4srs::PManager srs; + // ccp4srs::PMonomer Monomer; + // mmdb::math::PGraph Graph; + + // // remove replicas + + // std::sort ( code_list.begin(), code_list.end() ); + // std::vector< std::string >::iterator last = std::unique(code_list.begin(), code_list.end()); + // code_list.erase ( last, code_list.end() ); + + // int rc; + // //char *S; + + // std::string S(std::getenv ( "CCP4" )); + + // if (S.length() < 200 ) + // S.append ( "/share/ccp4srs" ); + // else + // return true; + + // srs = new ccp4srs::Manager(); + // rc = srs->loadIndex ( S.c_str() ); + + // if (rc!=ccp4srs::CCP4SRS_Ok) + // { + // printf ( "\tError: unable to access CCP4 SRS library.\n" ); + // delete srs; + // return true; + // } + + // std::vector < ccp4srs::PMonomer > pmonomer_list; + + // // write out the library file + + // mmdb::io::File f; + // f.assign ( "privateer-lib.cif", true, false ); + + // if (!f.rewrite()) + // { + // printf ( "\tError: cannot open file '%s' for writing.\n", f.FileName() ); + // return true; + // } + + // mmdb::mmcif::Data data; + // data.PutDataName ( "comp_list" ); + // data.WriteMMCIF ( f ); + + // mmdb::mmcif::Loop loop_components; + + // loop_components.SetCategoryName ( "_chem_comp" ); + // loop_components.AddLoopTag ( "id" ); + // loop_components.AddLoopTag ( "three_letter_code" ); + // loop_components.AddLoopTag ( "name" ); + // loop_components.AddLoopTag ( "group" ); + // loop_components.AddLoopTag ( "number_atoms_all" ); + // loop_components.AddLoopTag ( "number_atoms_nh" ); + // loop_components.AddLoopTag ( "desc_level" ); + + // for ( int base_index = 0 ; base_index < code_list.size(); base_index++ ) + // { + + // Monomer = srs->getMonomer ( code_list[base_index].c_str(), NULL ); + + // std::cout << "Searching for " << code_list[base_index].c_str() << std::endl; + + // if ( !Monomer ) + // { + // std::cout << "Monomer not found... " << std::endl; + // return true; + // } + // else if ( Monomer->n_torsions() == 0 ) + // { + // std::cout << std::endl << "\tWARNING: minimal description found for sugar " << code_list[base_index] << " in monomer library." + // << std::endl << "\tSkipping..." << std::endl; + // continue; + // } + + // std::vector < clipper::String > ring_atoms; + + // for ( int i = 0 ; i < clipper::data::sugar_database_size ; i++ ) + // if ( code_list[base_index] == clipper::data::sugar_database[i].name_short.trim() ) + // { + // ring_atoms = clipper::data::sugar_database[i].ring_atoms.trim().split(" "); + // break; + // } - bool is_ring_torsion ( std::vector < clipper::String > &ring_atoms, ccp4srs::PMonomer Monomer ) - { - int n_atoms_checked = 0; + // if ( ring_atoms.size() < 3 ) + // continue; // this means we haven't found our stuff + // // by design, the only reason would be that we're handling a novel + // // sugar we don't have a dictionary for yet - for ( int i = 0 ; i < ring_atoms.size() ; i ++ ) - { - if ( ring_atoms[i].trim() == clipper::String ( Monomer->atom ( this->atom1() )->name() ).trim() ) - n_atoms_checked++; - else if ( ring_atoms[i].trim() == clipper::String ( Monomer->atom ( this->atom2() )->name() ).trim() ) - n_atoms_checked++; - else if ( ring_atoms[i].trim() == clipper::String ( Monomer->atom ( this->atom3() )->name() ).trim() ) - n_atoms_checked++; - else if ( ring_atoms[i].trim() == clipper::String ( Monomer->atom ( this->atom4() )->name() ).trim() ) - n_atoms_checked++; - } + // // now we set period to 1 on JUST ring torsions - if ( n_atoms_checked == 4 ) - return true; - else - return false; - } - }; + // loop_components.AddString ( code_list[base_index].c_str() ); + // loop_components.AddString ( code_list[base_index].c_str() ); + // loop_components.AddString ( Monomer->chem_name() ); + // loop_components.AddString ( "pyranose" ); + // loop_components.AddInteger ( Monomer->n_atoms() ); + // loop_components.AddInteger ( Monomer->n_atoms() / 2 ); + // loop_components.AddString ( "." ); - std::cout << "Writing out tighter geometry restraints to 'privateer-lib.cif'... " << std::endl; - mmdb::InitMatType(); - ccp4srs::PManager srs; - ccp4srs::PMonomer Monomer; - mmdb::math::PGraph Graph; + // PrTorsion* torsion; - // remove replicas + // for ( int i = 0; i < Monomer->n_torsions(); i++ ) + // { + // torsion = (PrTorsion*)Monomer->torsion(i); - std::sort ( code_list.begin(), code_list.end() ); - std::vector< std::string >::iterator last = std::unique(code_list.begin(), code_list.end()); - code_list.erase ( last, code_list.end() ); + // if ( torsion->is_ring_torsion( ring_atoms, Monomer ) ) + // { + // clipper::Coord_orth atom1_coords ( Monomer->atom ( torsion->atom1() )->x(), + // Monomer->atom ( torsion->atom1() )->y(), + // Monomer->atom ( torsion->atom1() )->z() ); - int rc; - //char *S; + // clipper::Coord_orth atom2_coords ( Monomer->atom ( torsion->atom2() )->x(), + // Monomer->atom ( torsion->atom2() )->y(), + // Monomer->atom ( torsion->atom2() )->z() ); - std::string S(std::getenv ( "CCP4" )); + // clipper::Coord_orth atom3_coords ( Monomer->atom ( torsion->atom3() )->x(), + // Monomer->atom ( torsion->atom3() )->y(), + // Monomer->atom ( torsion->atom3() )->z() ); - if (S.length() < 200 ) - S.append ( "/share/ccp4srs" ); - else - return true; + // clipper::Coord_orth atom4_coords ( Monomer->atom ( torsion->atom4() )->x(), + // Monomer->atom ( torsion->atom4() )->y(), + // Monomer->atom ( torsion->atom4() )->z() ); - srs = new ccp4srs::Manager(); - rc = srs->loadIndex ( S.c_str() ); + // float torsion_value = clipper::Coord_orth::torsion ( atom1_coords, + // atom2_coords, + // atom3_coords, + // atom4_coords ); - if (rc!=ccp4srs::CCP4SRS_Ok) - { - printf ( "\tError: unable to access CCP4 SRS library.\n" ); - delete srs; - return true; - } + // float measured_period = clipper::Util::rad2d ( torsion_value ); - std::vector < ccp4srs::PMonomer > pmonomer_list; + // if ( std::abs( measured_period - torsion->value()) > 10 ) + // std::cout << std::endl << "\tWARNING: torsion " << i << " (" + // + code_list[base_index] + // + ") from the monomer library doesn't match the measured torsion!!" + // << std::endl << "\tThe measured value will be used, but this means the CCP4 monomer library is probably wrong." + // << std::endl << "\tPlease report this to ccp4@ccp4.ac.uk" + // << std::endl ; - // write out the library file + // torsion->set_period(1); + // torsion->set_esd ( esd ); + // torsion->set_value ( measured_period ); + // } + // } - mmdb::io::File f; - f.assign ( "privateer-lib.cif", true, false ); + // pmonomer_list.push_back ( Monomer ); + // } - if (!f.rewrite()) - { - printf ( "\tError: cannot open file '%s' for writing.\n", f.FileName() ); - return true; - } + // loop_components.WriteMMCIF ( f ); - mmdb::mmcif::Data data; - data.PutDataName ( "comp_list" ); - data.WriteMMCIF ( f ); + // for ( int individual_monomer = 0 ; individual_monomer < pmonomer_list.size() ; individual_monomer++ ) + // { + // mmdb::mmcif::PData data_out = pmonomer_list[individual_monomer]->makeCIF(); - mmdb::mmcif::Loop loop_components; + // // Fix for an mmdb2 bug that produces empty blocks - loop_components.SetCategoryName ( "_chem_comp" ); - loop_components.AddLoopTag ( "id" ); - loop_components.AddLoopTag ( "three_letter_code" ); - loop_components.AddLoopTag ( "name" ); - loop_components.AddLoopTag ( "group" ); - loop_components.AddLoopTag ( "number_atoms_all" ); - loop_components.AddLoopTag ( "number_atoms_nh" ); - loop_components.AddLoopTag ( "desc_level" ); + // if ( data_out->GetLoopLength("_chem_comp_plane_atom") == 0 ) + // { + // data_out->DeleteLoop("_chem_comp_plane_atom"); + // } - for ( int base_index = 0 ; base_index < code_list.size(); base_index++ ) - { + // data_out->WriteMMCIF ( f ); + // data_out->FreeMemory ( 0 ); + // delete data_out; + // } - Monomer = srs->getMonomer ( code_list[base_index].c_str(), NULL ); + // f.shut(); - std::cout << "Searching for " << code_list[base_index].c_str() << std::endl; + // std::filebuf myfile; + // myfile.open ("privateer-lib.cif", std::ios::in | std::ios::out); - if ( !Monomer ) - { - std::cout << "Monomer not found... " << std::endl; - return true; - } - else if ( Monomer->n_torsions() == 0 ) - { - std::cout << std::endl << "\tWARNING: minimal description found for sugar " << code_list[base_index] << " in monomer library." - << std::endl << "\tSkipping..." << std::endl; - continue; - } - - std::vector < clipper::String > ring_atoms; - - for ( int i = 0 ; i < clipper::data::sugar_database_size ; i++ ) - if ( code_list[base_index] == clipper::data::sugar_database[i].name_short.trim() ) - { - ring_atoms = clipper::data::sugar_database[i].ring_atoms.trim().split(" "); - break; - } - - if ( ring_atoms.size() < 3 ) - continue; // this means we haven't found our stuff - // by design, the only reason would be that we're handling a novel - // sugar we don't have a dictionary for yet - - // now we set period to 1 on JUST ring torsions + // if (!myfile.is_open()) + // std::cout << "Cannot open library file - this is a bug, please report (jon.agirre@york.ac.uk)" << std::endl; - loop_components.AddString ( code_list[base_index].c_str() ); - loop_components.AddString ( code_list[base_index].c_str() ); - loop_components.AddString ( Monomer->chem_name() ); - loop_components.AddString ( "pyranose" ); - loop_components.AddInteger ( Monomer->n_atoms() ); - loop_components.AddInteger ( Monomer->n_atoms() / 2 ); - loop_components.AddString ( "." ); + // if ( Monomer ) + // delete Monomer; + // if ( srs ) + // delete srs; - PrTorsion* torsion; - - for ( int i = 0; i < Monomer->n_torsions(); i++ ) - { - torsion = (PrTorsion*)Monomer->torsion(i); - - if ( torsion->is_ring_torsion( ring_atoms, Monomer ) ) - { - clipper::Coord_orth atom1_coords ( Monomer->atom ( torsion->atom1() )->x(), - Monomer->atom ( torsion->atom1() )->y(), - Monomer->atom ( torsion->atom1() )->z() ); - - clipper::Coord_orth atom2_coords ( Monomer->atom ( torsion->atom2() )->x(), - Monomer->atom ( torsion->atom2() )->y(), - Monomer->atom ( torsion->atom2() )->z() ); - - clipper::Coord_orth atom3_coords ( Monomer->atom ( torsion->atom3() )->x(), - Monomer->atom ( torsion->atom3() )->y(), - Monomer->atom ( torsion->atom3() )->z() ); - - clipper::Coord_orth atom4_coords ( Monomer->atom ( torsion->atom4() )->x(), - Monomer->atom ( torsion->atom4() )->y(), - Monomer->atom ( torsion->atom4() )->z() ); - - float torsion_value = clipper::Coord_orth::torsion ( atom1_coords, - atom2_coords, - atom3_coords, - atom4_coords ); - - float measured_period = clipper::Util::rad2d ( torsion_value ); - - if ( std::abs( measured_period - torsion->value()) > 10 ) - std::cout << std::endl << "\tWARNING: torsion " << i << " (" - + code_list[base_index] - + ") from the monomer library doesn't match the measured torsion!!" - << std::endl << "\tThe measured value will be used, but this means the CCP4 monomer library is probably wrong." - << std::endl << "\tPlease report this to ccp4@ccp4.ac.uk" - << std::endl ; - - torsion->set_period(1); - torsion->set_esd ( esd ); - torsion->set_value ( measured_period ); - } - } - - pmonomer_list.push_back ( Monomer ); - } - - loop_components.WriteMMCIF ( f ); - - for ( int individual_monomer = 0 ; individual_monomer < pmonomer_list.size() ; individual_monomer++ ) - { - mmdb::mmcif::PData data_out = pmonomer_list[individual_monomer]->makeCIF(); - - // Fix for an mmdb2 bug that produces empty blocks - - if ( data_out->GetLoopLength("_chem_comp_plane_atom") == 0 ) - { - data_out->DeleteLoop("_chem_comp_plane_atom"); - } - - data_out->WriteMMCIF ( f ); - data_out->FreeMemory ( 0 ); - delete data_out; - } - - f.shut(); - - std::filebuf myfile; - myfile.open ("privateer-lib.cif", std::ios::in | std::ios::out); - - if (!myfile.is_open()) - std::cout << "Cannot open library file - this is a bug, please report (jon.agirre@york.ac.uk)" << std::endl; - - if ( Monomer ) - delete Monomer; - - if ( srs ) - delete srs; - - return false; + // return false; } void privateer::util::print_XML ( std::vector < std::pair < clipper::String, clipper::MSugar > > sugarList, std::vector < clipper::MGlycan > list_of_glycans, std::vector>,float>>>& list_of_glycans_associated_to_permutations, clipper::String pdbname, std::vector& glycomics_database ) @@ -1046,6 +1046,7 @@ void privateer::util::print_monosaccharide_summary (bool batch, bool showGeom, i printf("%c%c%c%c\t%s-",input_model[1+pos_slash],input_model[2+pos_slash],input_model[3+pos_slash],input_model[4+pos_slash], ligandList[index].second.type().c_str()); std::cout << ligandList[index].first << "-" << ligandList[index].second.id().trim() << " "; } + if (batch) { std::vector cpParams(10, 0); @@ -1071,14 +1072,6 @@ void privateer::util::print_monosaccharide_summary (bool batch, bool showGeom, i { ligandList[index].second.override_conformation_diag ( true ); } - if (ligandList[index].second.conformation_name() == "4c1") - { - ligandList[index].second.override_conformation_diag ( false ); - } - if (ligandList[index].second.type().trim() == "BMA" ) - { - ligandList[index].second.override_anomer_diag ( false ); - } fprintf ( output, "\t(c) " ); } else if ( ligandList[index].second.get_context() == "o-glycan" ) @@ -1108,10 +1101,6 @@ void privateer::util::print_monosaccharide_summary (bool batch, bool showGeom, i { fprintf(output, "\tcheck"); } - else if ( ! ligandList[index].second.ok_with_anomer () ) - { - fprintf(output, "\tcheck"); - } else fprintf(output, "\tyes"); } else @@ -1182,14 +1171,6 @@ void privateer::util::print_monosaccharide_summary (bool batch, bool showGeom, i { ligandList[index].second.override_conformation_diag ( true ); } - if (ligandList[index].second.conformation_name() == "4c1") - { - ligandList[index].second.override_conformation_diag ( false ); - } - if (ligandList[index].second.type().trim() == "BMA" ) - { - ligandList[index].second.override_anomer_diag ( false ); - } std::cout << "\t(c) "; } else if ( ligandList[index].second.get_context() == "o-glycan" ) @@ -1217,10 +1198,6 @@ void privateer::util::print_monosaccharide_summary (bool batch, bool showGeom, i { if ( ! ligandList[index].second.ok_with_conformation () ) printf("\tcheck"); - else if ( ! ligandList[index].second.ok_with_anomer () ) - { - printf("\tcheck"); - } else printf("\tyes"); } @@ -1312,14 +1289,6 @@ void privateer::util::print_monosaccharide_summary_python (bool batch, bool show { ligandList[index].second.override_conformation_diag ( true ); } - if (ligandList[index].second.conformation_name() == "4c1") - { - ligandList[index].second.override_conformation_diag ( false ); - } - if (ligandList[index].second.type().trim() == "BMA" ) - { - ligandList[index].second.override_anomer_diag ( false ); - } std::cout << "\t(c) "; } else if ( ligandList[index].second.get_context() == "o-glycan" ) @@ -1347,10 +1316,6 @@ void privateer::util::print_monosaccharide_summary_python (bool batch, bool show { if ( ! ligandList[index].second.ok_with_conformation () ) printf("\tcheck"); - else if ( ! ligandList[index].second.ok_with_anomer () ) - { - printf("\tcheck"); - } else printf("\tyes"); } @@ -4112,4 +4077,4 @@ std::vector privateer::scripting::report_link } return temp_vector; -} +} \ No newline at end of file diff --git a/src/privateer/cpp/privateer-lib.h b/src/privateer/cpp/privateer-lib.h index dfb695de2..2a7fb62f2 100644 --- a/src/privateer/cpp/privateer-lib.h +++ b/src/privateer/cpp/privateer-lib.h @@ -18,8 +18,8 @@ #include #include #include -#include -#include +// #include +// #include #include "privateer-restraints.h" #include "privateer-interactions.h" @@ -108,20 +108,9 @@ namespace privateer << "Detected type: " << sugar.type_of_sugar() << ". "; if ( validation ) { - if ( glycan.get_type() == "c-glycan" ) + if ( ( glycan.get_type() == "c-glycan" ) && (sugar.type().trim() == "MAN" ) && (sugar.conformation_name() == "1c4")) { - if ((sugar.type().trim() == "MAN" ) && (sugar.conformation_name() == "1c4")) - { - sugar.override_conformation_diag ( true ); - } - if ( sugar.conformation_name() == "4c1" ) - { - sugar.override_conformation_diag ( false ); - } - if (sugar.type().trim() == "BMA") - { - sugar.override_anomer_diag( false ); - } + sugar.override_conformation_diag ( true ); } if ( sugar.ok_with_conformation() && sugar.ok_with_anomer() && sugar.ok_with_chirality() && sugar.ok_with_puckering() ) @@ -146,21 +135,9 @@ namespace privateer inline const bool sugar_contains_issues ( clipper::MSugar sugar, clipper::MGlycan glycan ) { - if ( glycan.get_type() == "c-glycan" ) + if ( ( glycan.get_type() == "c-glycan" ) && (sugar.type().trim() == "MAN" ) && (sugar.conformation_name() == "1c4")) { - if ((sugar.type().trim() == "MAN" ) && (sugar.conformation_name() == "1c4")) - { - sugar.override_conformation_diag ( true ); - } - if ( sugar.conformation_name() == "4c1" ) - { - sugar.override_conformation_diag ( false ); - } - if (sugar.type().trim() == "BMA") - { - sugar.override_anomer_diag( false ); - - } + sugar.override_conformation_diag ( true ); } if ( sugar.ok_with_conformation() && sugar.ok_with_anomer() && @@ -795,4 +772,4 @@ namespace privateer } // namespace privateer -#endif +#endif \ No newline at end of file diff --git a/src/privateer/cpp/third-party/gemmi_compilation_unit.cpp b/src/privateer/cpp/third-party/gemmi_compilation_unit.cpp index ee9fe1c90..d13c406b5 100644 --- a/src/privateer/cpp/third-party/gemmi_compilation_unit.cpp +++ b/src/privateer/cpp/third-party/gemmi_compilation_unit.cpp @@ -9,7 +9,7 @@ // privateer-interactions.h #include "gemmi/mmread.hpp" #include "gemmi/monlib.hpp" -#include "gemmi/placeh.hpp" +// #include "gemmi/placeh.hpp" #include "gemmi/fstream.hpp" #include "gemmi/cif.hpp" #define GEMMI_WRITE_IMPLEMENTATION @@ -17,7 +17,7 @@ #include "gemmi/to_pdb.hpp" // privateer-json.h -#include "gemmi/third_party/sajson.h" +// #include "gemmi/third_party/sajson.h" // privateer-restraints.h #include "gemmi/chemcomp.hpp" diff --git a/tests/expected_outputs/GlycosylationInteractions/get_all_glycan_neighborhoods.json b/tests/expected_outputs/GlycosylationInteractions/get_all_glycan_neighborhoods.json new file mode 100644 index 000000000..7de8fcb0d --- /dev/null +++ b/tests/expected_outputs/GlycosylationInteractions/get_all_glycan_neighborhoods.json @@ -0,0 +1 @@ +[{"glycanIndex": 0, "glycanWURCS": "WURCS=2.0/3,7,6/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_f2-g1", "totalGlycansInModel": 18, "rootSugar": {"rootSugarChainID": "C", "rootSugarType": "NAG", "rootSugarSeqnum": 1, "rootSugarTargetAtom": "C4"}, "rootAminoAcid": {"rootAminoAcidChainID": "A", "rootAminoAcidType": "ASN", "rootAminoAcidCode": "N", "rootAminoAcidSeqnum": 61}, "glycosylationType": "n-glycan", "SequenceList": [{"ChainID": "A", "ChainType": "protein", "MiniMolChainIndex": 0, "firstResidue": 36, "lastResidue": 689, "nContacts": 31, "FullSequence": "ELAFSPPFYPSPWADGQGEWADAHRRAVEIVSQMTLAEKVNLTTGTGWEMDRCVGQTGSVPRLGINWGLCGQDSPLGIRFSDLNSAFPAGTNVAATWDKTLAYLRGKAMGEEFNDKGVDILLGPAAGPLGKYPDGGRIWEGFSPDPVLTGVLFAETIKGIQDAGVIATAKHYILNEQEHFRQVGEAQGYGYNITETISSNVDDKTMHELYLWPFADAVRAGVGAVMCSYNQINNSYGCQNSQTLNKLLKAELGFQGFVMSDWSAHHSGVGAALAGLDMSMPGDISFDDGLSFWGTNLTVSVLNGTVPAWRVDDMAVRIMTAYYKVGRDRLRIPPNFSSWTRDEYGWEHSAVSEGAWTKVNDFVNVQRSHSQIIREIGAASTVLLKNTGALPLTGKEVKVGVLGEDAGSNPWGANGCPDRGCDNGTLAMAWGSGTANFPYLVTPEQAIQREVISNGGNVFAVTDNGALSQMADVASQSSVSLVFVNADSGEGFISVDGNEGDRKNLTLWKNGEAVIDTVVSHCNNTIVVIHSVGPVLIDRWYDNPNVTAIIWAGLPGQESGNSLVDVLYGRVNPSAKTPFTWGKTRESYGAPLLTEPNNGNGAPQDDFNEGVFIDYRHFDKRNETPIYEFGHGLSYTTFGYSHLRVQALNSAYVPTSGETKPAPTYGEIGSAADYLYPEGLKRITKFIYPWLNSTDLEDSSDDPNYGWEDSEYIPEGARDGSPQPLLKAGGAPGGNPTLYQDLVRVSATITNTGNVAGYEVPQLYVSLGGPNEPRVVLRKFDRIFLAPGEQKVWTTTLNRRDLANWDVEAQDWVITKYPKKVHVGSSSRKLPLRAPLPRVY", "SequenceDetails": [{"index": 0, "residueType": "GLU", "residueCode": "E", "residueSeqnum": 21}, {"index": 1, "residueType": "LEU", "residueCode": "L", 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"O", "MonomerSeqnum": 308, "localSeqOffset": 287, "ContactDistance": 9.945822715759277}]}] \ No newline at end of file diff --git a/tests/expected_outputs/GlycosylationInteractions/get_neighborhood_for_specific_glycan.json b/tests/expected_outputs/GlycosylationInteractions/get_neighborhood_for_specific_glycan.json new file mode 100644 index 000000000..1011b21fd --- /dev/null +++ b/tests/expected_outputs/GlycosylationInteractions/get_neighborhood_for_specific_glycan.json @@ -0,0 +1 @@ +{"glycanIndex": 0, "glycanWURCS": "WURCS=2.0/3,7,6/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_f2-g1", "totalGlycansInModel": 18, "rootSugar": {"rootSugarChainID": "C", "rootSugarType": "NAG", "rootSugarSeqnum": 1, "rootSugarTargetAtom": "C4"}, "rootAminoAcid": {"rootAminoAcidChainID": "A", "rootAminoAcidType": "ASN", "rootAminoAcidCode": "N", "rootAminoAcidSeqnum": 61}, "glycosylationType": "n-glycan", "SequenceList": [{"ChainID": "A", "ChainType": 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837, "residueType": "ARG", "residueCode": "R", "residueSeqnum": 861}, {"index": 838, "residueType": "VAL", "residueCode": "V", "residueSeqnum": 862}, {"index": 839, "residueType": "TYR", "residueCode": "Y", "residueSeqnum": 863}]} \ No newline at end of file diff --git a/tests/test_glycosylation_interaction.py b/tests/test_glycosylation_interaction.py new file mode 100644 index 000000000..6b3b4d7ba --- /dev/null +++ b/tests/test_glycosylation_interaction.py @@ -0,0 +1,65 @@ +from privateer import privateer_core as pvtcore +import json +import pytest + +# Tests TODO +# .def("get_all_detected_interactions", &pa::GlycosylationInteractions::get_all_detected_interactions) +# .def("get_all_detected_hbonds", &pa::GlycosylationInteractions::get_all_detected_hbonds) +# .def("get_all_detected_chpibonds", &pa::GlycosylationInteractions::get_all_detected_chpibonds) +# .def("get_all_interactions_for_specific_glycan", &pa::GlycosylationInteractions::get_all_interactions_for_specific_glycan) +# .def("get_hbonds_for_specific_glycan", &pa::GlycosylationInteractions::get_hbonds_for_specific_glycan) +# .def("get_chpibonds_for_specific_glycan", &pa::GlycosylationInteractions::get_chpibonds_for_specific_glycan) +# +model_input = "tests/test_data/5fji.pdb" +model_output = "tests/test_data/5fji_hydrogenated.pdb" + +interactions = pvtcore.GlycosylationInteractions( + path_to_model_file=model_input, + path_to_output_file=model_output, + enableHBonds=True ) + +@pytest.mark.fast +def test_get_path_of_model_file_used(): + result = interactions.get_path_of_model_file_used() + assert result == model_input + +@pytest.mark.fast +def test_get_protein_sequence_for_entire_model(): + result = interactions.get_protein_sequence_information_for_entire_model() + with open("tests/expected_outputs/GlycosylationInteractions/get_protein_sequence_for_entire_model.json", "r") as in_file: + expected = json.load(in_file) + + assert result == expected + +@pytest.mark.fast +def test_get_protein_sequence_information_for_single_chain(): + result = interactions.get_protein_sequence_information_for_single_chain(0) + with open("tests/expected_outputs/GlycosylationInteractions/get_protein_sequence_information_for_single_chain.json", "r") as in_file: + expected = json.load(in_file) + + assert result == expected + +@pytest.mark.slow +def test_get_neighborhood_for_specific_glycan(): + result = interactions.get_neighborhood_for_specific_glycan(0) + with open("tests/expected_outputs/GlycosylationInteractions/get_neighborhood_for_specific_glycan.json", "r") as in_file: + expected = json.load(in_file) + + assert result == expected + +@pytest.mark.slow +def test_get_all_glycan_neighborhoods(): + result = interactions.get_all_glycan_neighborhoods() + with open("tests/expected_outputs/GlycosylationInteractions/get_all_glycan_neighborhoods.json", "r") as in_file: + expected = json.load(in_file) + + assert result == expected + +def try_func(): + result = interactions.get_all_glycan_neighborhoods() + with open("tests/expected_outputs/GlycosylationInteractions/get_all_glycan_neighborhoods.json", "w") as in_file: + json.dump(result, in_file) + + # assert result == expected +if __name__ == "__main__": + try_func() \ No newline at end of file